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PUBCHEM-ZINC06001694

 MMsINC code: MMs03484210
Type: Neutral
Formula: C20H32O3
SMILES:   O1C(=O)C(C)=C(O)C(C)=C1/C(=C\C(CC(CC(CC)C)C)C)/C
InChI:   InChI=1/C20H32O3/c1-8-12(2)9-13(3)10-14(4)11-15(5)19-16(6)18(21)17(7)20(22)23-19/h11-14,21H,8-10H2,1-7H3/b15-11-/t12-,13-,14-/m1/s1

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Potential Energy
Epot(MMFF94)=87.3121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.473 g/mol  logS: -6.73349  SlogP: 5.694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.262374  Sterimol/B1: 2.78293  Sterimol/B2: 5.41228  Sterimol/B3: 5.89442
  Sterimol/B4: 6.02169  Sterimol/L: 13.3418 
 
 Surface and Volume Properties
  Accessible surface: 572.132  Positive charged surface: 381.725  Negative charged surface: 190.407  Volume: 348.25
  Hydrophobic surface: 413.94  Hydrophilic surface: 158.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.