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IBS-ZINC02113197

 MMsINC code: MMs01788069
Type: Neutral
Formula: C27H40O3
SMILES:   O(C(=O)C)C1CC2=CCC3C4CC5CCCCC5(C(=O)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C27H40O3/c1-17(28)27-12-6-5-7-20(27)16-24-22-9-8-19-15-21(30-18(2)29)10-13-25(19,3)23(22)11-14-26(24,27)4/h8,20-24H,5-7,9-16H2,1-4H3/t20-,21-,22+,23+,24-,25-,26+,27+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=175.597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.614 g/mol  logS: -7.43172  SlogP: 6.2564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101448  Sterimol/B1: 2.36992  Sterimol/B2: 3.42312  Sterimol/B3: 4.75713
  Sterimol/B4: 6.86464  Sterimol/L: 18.1464 
 
 Surface and Volume Properties
  Accessible surface: 638.074  Positive charged surface: 443.388  Negative charged surface: 194.686  Volume: 420.875
  Hydrophobic surface: 534.318  Hydrophilic surface: 103.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.