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PUBCHEM-ZINC06617315

 MMsINC code: MMs03822620
Type: Neutral
Formula: C20H32O2
SMILES:   OC1CCC2(C(CCC34C2CC(O)C(C3)(C=C4)C)C1(C)C)C
InChI:   InChI=1/C20H32O2/c1-17(2)13-5-8-20-10-9-18(3,12-20)16(22)11-14(20)19(13,4)7-6-15(17)21/h9-10,13-16,21-22H,5-8,11-12H2,1-4H3/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)=162.133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.474 g/mol  logS: -3.68987  SlogP: 3.917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19768  Sterimol/B1: 2.37799  Sterimol/B2: 3.4654  Sterimol/B3: 5.67819
  Sterimol/B4: 5.76987  Sterimol/L: 13.3217 
 
 Surface and Volume Properties
  Accessible surface: 502.048  Positive charged surface: 378.818  Negative charged surface: 123.23  Volume: 318
  Hydrophobic surface: 346.616  Hydrophilic surface: 155.432
 
 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.