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NCID-ZINC04887281

 MMsINC code: MMs02412659
Type: Neutral
Formula: C31H40O3
SMILES:   O(C(=O)C)C1CC2=CCC3C4CCC(C(=O)\C=C/c5ccc(cc5)C)C4(CCC3C2(CC1
)C)C
InChI:   InChI=1/C31H40O3/c1-20-5-7-22(8-6-20)9-14-29(33)28-13-12-26-25-11-10-23-19-24(34-21(2)32)15-17-30(23,3)27(25)16-18-31(26,28)4/h5-10,14,24-28H,11-13,15-19H2,1-4H3/b14-9-/t24-,25-,26-,27-,28+,30-,31-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.658 g/mol  logS: -8.52661  SlogP: 7.08802  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0837016  Sterimol/B1: 2.14937  Sterimol/B2: 3.23476  Sterimol/B3: 6.06625
  Sterimol/B4: 6.67588  Sterimol/L: 22.2897 
 
 Surface and Volume Properties
  Accessible surface: 753.763  Positive charged surface: 507.621  Negative charged surface: 246.142  Volume: 476.375
  Hydrophobic surface: 669.186  Hydrophilic surface: 84.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.