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PUBCHEM-ZINC06373486

 MMsINC code: MMs03691023
Type: Ionized
Formula: C10H13O2-
SMILES:   O=C([O-])C1C2C1CCC=CCC2
InChI:   InChI=1/C10H14O2/c11-10(12)9-7-5-3-1-2-4-6-8(7)9/h1-2,7-9H,3-6H2,(H,11,12)/p-1/b2-1-/t7-,8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.9135 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: 0.220616  Sterimol/B1: 2.52477  Sterimol/B2: 2.53112  Sterimol/B3: 3.76634
  Sterimol/B4: 5.98326  Sterimol/L: 10.3471 
 
 Surface and Volume Properties
  Accessible surface: 351.919  Positive charged surface: 224.505  Negative charged surface: 127.414  Volume: 169.75
  Hydrophobic surface: 239.044  Hydrophilic surface: 112.875
 
 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:


MMs03691022
PUBCHEM-ZINC06373486