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PHARMEK-ZINC01781454

MMsINC code: MMs02621958

Type: Neutral
Formula: C32H40N2O5
SMILES:   OC1(CCC2C3C(CCC12C)C1(C(=CC(NOCC(=O)NC(C(OC)=O)c2ccccc2)=CC1
)CC3)C)C#C
InChI:   InChI=1/C32H40N2O5/c1-5-32(37)18-15-26-24-12-11-22-19-23(13-16-30(22,2)25(24)14-17-31(26,32)3)34-39-20-27(35)33-28(29(36)38-4)21-9-7-6-8-10-21/h1,6-10,13,19,24-26,28,34,37H,11-12,14-18,20H2,2-4H3,(H,33,35)/t24-,25-,26+,28+,30-,31-,32-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=192.901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 532.681 g/mol  logS: -7.60954  SlogP: 4.45451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450737  Sterimol/B1: 2.15658  Sterimol/B2: 4.03429  Sterimol/B3: 6.13069
  Sterimol/B4: 6.50969  Sterimol/L: 23.9488 
 
 Surface and Volume Properties
  Accessible surface: 846.931  Positive charged surface: 565.896  Negative charged surface: 281.036  Volume: 525
  Hydrophobic surface: 685.615  Hydrophilic surface: 161.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.