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PUBCHEM-ZINC06031052

 MMsINC code: MMs03503576
Type: Ionized
Formula: C20H31O2-
SMILES:   O=C([O-])\C=C(/CCC1(C2CCC=C(C)C2(CCC1C)C)C)\C
InChI:   InChI=1/C20H32O2/c1-14(13-18(21)22)9-11-19(4)16(3)10-12-20(5)15(2)7-6-8-17(19)20/h7,13,16-17H,6,8-12H2,1-5H3,(H,21,22)/p-1/b14-13+/t16-,17-,19+,20+/m1/s1

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Potential Energy
Epot(MMFF94)=67.7979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.466 g/mol  logS: -7.17894  SlogP: 4.2616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167608  Sterimol/B1: 2.19402  Sterimol/B2: 3.61043  Sterimol/B3: 4.48225
  Sterimol/B4: 8.33266  Sterimol/L: 14.7782 
 
 Surface and Volume Properties
  Accessible surface: 545.434  Positive charged surface: 350.621  Negative charged surface: 194.813  Volume: 338.125
  Hydrophobic surface: 386.371  Hydrophilic surface: 159.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 4
 
 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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Parent related molecule:


MMs03503575
PUBCHEM-ZINC06031052