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PUBCHEM-ZINC04655140

 MMsINC code: MMs03147524
Type: Neutral
Formula: C20H30O2
SMILES:   OC1CCC2C3C(CCC12C)C1(C=C(C)C(=O)CC1CC3)C
InChI:   InChI=1/C20H30O2/c1-12-11-20(3)13(10-17(12)21)4-5-14-15-6-7-18(22)19(15,2)9-8-16(14)20/h11,13-16,18,22H,4-10H2,1-3H3/t13-,14+,15-,16+,18+,19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.47 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.458 g/mol  logS: -4.66584  SlogP: 4.1252  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.242889  Sterimol/B1: 2.37092  Sterimol/B2: 3.57812  Sterimol/B3: 5.10149
  Sterimol/B4: 6.97423  Sterimol/L: 13.3085 
 
 Surface and Volume Properties
  Accessible surface: 506.731  Positive charged surface: 367.287  Negative charged surface: 139.445  Volume: 314.625
  Hydrophobic surface: 395.224  Hydrophilic surface: 111.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.