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PUBCHEM-ZINC06067861

 MMsINC code: MMs03520825
Type: Neutral
Formula: C20H30O2
SMILES:   OC1CC(=C)C2(C(C1)CCC1C2CCC2(C1CCC2=O)C)C
InChI:   InChI=1/C20H30O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h13-17,21H,1,4-11H2,2-3H3/t13-,14+,15+,16+,17+,19+,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.458 g/mol  logS: -4.52441  SlogP: 4.1252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.220287  Sterimol/B1: 3.0106  Sterimol/B2: 3.1785  Sterimol/B3: 4.87963
  Sterimol/B4: 5.83873  Sterimol/L: 13.5557 
 
 Surface and Volume Properties
  Accessible surface: 495.017  Positive charged surface: 348.552  Negative charged surface: 146.464  Volume: 313.625
  Hydrophobic surface: 362.593  Hydrophilic surface: 132.424
 
 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.