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NCID-ZINC05566621

 MMsINC code: MMs02475546
Type: Ionized
Formula: C10H13O2-
SMILES:   O=C([O-])C1CC2CC(C1)C=CC2
InChI:   InChI=1/C10H14O2/c11-10(12)9-5-7-2-1-3-8(4-7)6-9/h1-2,7-9H,3-6H2,(H,11,12)/p-1/t7-,8+,9+/m0/s1

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Potential Energy
Epot(MMFF94)=23.5453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.212 g/mol  logS: -1.98065  SlogP: 0.7287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.415961  Sterimol/B1: 2.56939  Sterimol/B2: 3.10774  Sterimol/B3: 4.34832
  Sterimol/B4: 4.94631  Sterimol/L: 9.58893 
 
 Surface and Volume Properties
  Accessible surface: 343.03  Positive charged surface: 232.605  Negative charged surface: 110.425  Volume: 165.75
  Hydrophobic surface: 236.77  Hydrophilic surface: 106.26
 
 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:


MMs02475545
NCID-ZINC05566621