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NCID-ZINC05430640

 MMsINC code: MMs02460778
Type: Neutral
Formula: C31H38N2O5
SMILES:   O(C)c1ccc2[nH]c3c(c2c1Cc1cc(OC)c(OC)cc1)CCN1C2C3(CC(CC2CC)C1
)C(OC)=O
InChI:   InChI=1/C31H38N2O5/c1-6-20-13-19-16-31(30(34)38-5)28-21(11-12-33(17-19)29(20)31)27-22(24(35-2)10-8-23(27)32-28)14-18-7-9-25(36-3)26(15-18)37-4/h7-10,15,19-20,29,32H,6,11-14,16-17H2,1-5H3/t19-,20+,29+,31-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=246.008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 518.654 g/mol  logS: -5.75216  SlogP: 4.87174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0994884  Sterimol/B1: 3.40619  Sterimol/B2: 4.0936  Sterimol/B3: 4.9096
  Sterimol/B4: 8.04445  Sterimol/L: 17.6487 
 
 Surface and Volume Properties
  Accessible surface: 761.963  Positive charged surface: 600.249  Negative charged surface: 157.409  Volume: 501.875
  Hydrophobic surface: 690.697  Hydrophilic surface: 71.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02460779
NCID-ZINC05430640