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PUBCHEM-ZINC01092274

 MMsINC code: MMs02768038
Type: Neutral
Formula: C20H32O
SMILES:   OC1CCC2(C(CCC34C2CCC(C3)(C=C4)C)C1(C)C)C
InChI:   InChI=1/C20H32O/c1-17(2)14-6-10-20-12-11-18(3,13-20)8-5-15(20)19(14,4)9-7-16(17)21/h11-12,14-16,21H,5-10,13H2,1-4H3/t14-,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)=135.632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.475 g/mol  logS: -5.97488  SlogP: 4.9462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223607  Sterimol/B1: 3.03725  Sterimol/B2: 3.42754  Sterimol/B3: 4.4357
  Sterimol/B4: 5.60773  Sterimol/L: 13.0375 
 
 Surface and Volume Properties
  Accessible surface: 474.377  Positive charged surface: 351.442  Negative charged surface: 122.935  Volume: 310.875
  Hydrophobic surface: 361.244  Hydrophilic surface: 113.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.