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PUBCHEM-ZINC05823246

 MMsINC code: MMs03401499
Type: Ionized
Formula: C10H9O3-
SMILES:   o1cccc1\C=C/C(=C\C(=O)[O-])/C
InChI:   InChI=1/C10H10O3/c1-8(7-10(11)12)4-5-9-3-2-6-13-9/h2-7H,1H3,(H,11,12)/p-1/b5-4-,8-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.2636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.179 g/mol  logS: -2.70834  SlogP: 0.989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167864  Sterimol/B1: 2.4122  Sterimol/B2: 3.37903  Sterimol/B3: 4.78177
  Sterimol/B4: 4.91701  Sterimol/L: 10.7309 
 
 Surface and Volume Properties
  Accessible surface: 381.213  Positive charged surface: 187.993  Negative charged surface: 193.22  Volume: 173.625
  Hydrophobic surface: 286.782  Hydrophilic surface: 94.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs03401498
PUBCHEM-ZINC05823246