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PUBCHEM-ZINC06469461

 MMsINC code: MMs03751020
Type: Neutral
Formula: C20H32O2
SMILES:   OC1CCC2(C(CCC34C2CCC(C3)(C=C4)C)C1(CO)C)C
InChI:   InChI=1/C20H32O2/c1-17-7-4-15-18(2)8-6-16(22)19(3,13-21)14(18)5-9-20(15,12-17)11-10-17/h10-11,14-16,21-22H,4-9,12-13H2,1-3H3/t14-,15+,16+,17-,18-,19+,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.474 g/mol  logS: -5.44513  SlogP: 3.9186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.266019  Sterimol/B1: 2.56142  Sterimol/B2: 3.77848  Sterimol/B3: 4.99817
  Sterimol/B4: 5.83017  Sterimol/L: 13.6706 
 
 Surface and Volume Properties
  Accessible surface: 493.077  Positive charged surface: 384.129  Negative charged surface: 108.947  Volume: 315
  Hydrophobic surface: 358.2  Hydrophilic surface: 134.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.