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NCID-ZINC02045475

 MMsINC code: MMs02379704
Type: Ionized
Formula: C10H15O2-
SMILES:   O=C([O-])CC1CC=C(C)C1(C)C
InChI:   InChI=1/C10H16O2/c1-7-4-5-8(6-9(11)12)10(7,2)3/h4,8H,5-6H2,1-3H3,(H,11,12)/p-1/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=26.9583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.228 g/mol  logS: -2.21132  SlogP: 1.1188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.239934  Sterimol/B1: 3.50196  Sterimol/B2: 3.72404  Sterimol/B3: 3.78887
  Sterimol/B4: 4.28797  Sterimol/L: 11.2173 
 
 Surface and Volume Properties
  Accessible surface: 364.018  Positive charged surface: 222.679  Negative charged surface: 141.339  Volume: 180.375
  Hydrophobic surface: 228.338  Hydrophilic surface: 135.68
 
 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:


MMs02379703
NCID-ZINC02045475