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PUBCHEM-ZINC01435883

 MMsINC code: MMs02805319
Type: Ionized
Formula: C10H13O2-
SMILES:   O=C([O-])C1CC2C(C1)CC=CC2
InChI:   InChI=1/C10H14O2/c11-10(12)9-5-7-3-1-2-4-8(7)6-9/h1-2,7-9H,3-6H2,(H,11,12)/p-1/t7-,8+,9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.6973 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: 0.198727  Sterimol/B1: 2.40335  Sterimol/B2: 2.95074  Sterimol/B3: 3.51761
  Sterimol/B4: 5.35642  Sterimol/L: 11.0028 
 
 Surface and Volume Properties
  Accessible surface: 346.208  Positive charged surface: 226.861  Negative charged surface: 119.346  Volume: 166.875
  Hydrophobic surface: 234.961  Hydrophilic surface: 111.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs02805318
PUBCHEM-ZINC01435883