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PUBCHEM-ZINC05294762

 MMsINC code: MMs03234306
Type: Tautomer
Formula: C22H34O2
SMILES:   O=C1C(C2CCC3C(CCC4(C3CCC4)C)C2(CC1C=O)C)(C)C
InChI:   InChI=1/C22H34O2/c1-20(2)18-8-7-15-16-6-5-10-21(16,3)11-9-17(15)22(18,4)12-14(13-23)19(20)24/h13-18H,5-12H2,1-4H3/t14-,15+,16-,17-,18+,21+,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.12 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.512 g/mol  logS: -7.45572  SlogP: 5.0494  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.186463  Sterimol/B1: 2.37008  Sterimol/B2: 2.40391  Sterimol/B3: 5.47956
  Sterimol/B4: 6.65624  Sterimol/L: 13.5156 
 
 Surface and Volume Properties
  Accessible surface: 521.042  Positive charged surface: 354.42  Negative charged surface: 166.622  Volume: 344.25
  Hydrophobic surface: 380.989  Hydrophilic surface: 140.053
 
 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: 1
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Parent related molecule:


MMs03234305
PUBCHEM-ZINC05294762