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APOLLO-ZINC04280716

 MMsINC code: MMs00058052
Type: Neutral
Formula: C22H32O2
SMILES:   O=C1CCC2(C3C(C4CCC(C(C=O)C)C4(CC3)C)CCC2=C1)C
InChI:   InChI=1/C22H32O2/c1-14(13-23)18-6-7-19-17-5-4-15-12-16(24)8-10-21(15,2)20(17)9-11-22(18,19)3/h12-14,17-20H,4-11H2,1-3H3/t14-,17+,18+,19-,20+,21+,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.496 g/mol  logS: -6.73988  SlogP: 4.9695  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.136919  Sterimol/B1: 3.87401  Sterimol/B2: 4.17935  Sterimol/B3: 4.19035
  Sterimol/B4: 4.92092  Sterimol/L: 14.8926 
 
 Surface and Volume Properties
  Accessible surface: 529.767  Positive charged surface: 361.337  Negative charged surface: 168.429  Volume: 343.125
  Hydrophobic surface: 395.592  Hydrophilic surface: 134.175
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.