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LOPAC-ZINC01532419

 MMsINC code: MMs02125490
Type: Ionized
Formula: C10H13O2-
SMILES:   O=C([O-])C=1CCC(CC=1)C(C)=C
InChI:   InChI=1/C10H14O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h5,8H,1,3-4,6H2,2H3,(H,11,12)/p-1/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=17.9964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.212 g/mol  logS: -2.62705  SlogP: 1.0389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173068  Sterimol/B1: 2.07088  Sterimol/B2: 3.58204  Sterimol/B3: 3.74076
  Sterimol/B4: 4.96174  Sterimol/L: 11.6654 
 
 Surface and Volume Properties
  Accessible surface: 368.659  Positive charged surface: 217.294  Negative charged surface: 151.365  Volume: 174.125
  Hydrophobic surface: 226.903  Hydrophilic surface: 141.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02125489
LOPAC-ZINC01532419