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NCID-ZINC05352392

 MMsINC code: MMs02454308
Type: Ionized
Formula: C10H15O2-
SMILES:   O=C([O-])C1C2CC(CC2)C1(C)C
InChI:   InChI=1/C10H16O2/c1-10(2)7-4-3-6(5-7)8(10)9(11)12/h6-8H,3-5H2,1-2H3,(H,11,12)/p-1/t6-,7+,8-/m1/s1

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Potential Energy
Epot(MMFF94)=49.8461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.228 g/mol  logS: -3.14497  SlogP: 0.8086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.484621  Sterimol/B1: 2.39821  Sterimol/B2: 2.52672  Sterimol/B3: 4.12878
  Sterimol/B4: 6.45003  Sterimol/L: 8.92804 
 
 Surface and Volume Properties
  Accessible surface: 342.679  Positive charged surface: 222.696  Negative charged surface: 119.983  Volume: 170.5
  Hydrophobic surface: 242.369  Hydrophilic surface: 100.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs02454307
NCID-ZINC05352392