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MAYBRIDGE-ZINC00158279

 MMsINC code: MMs02143547
Type: Ionized
Formula: C10H9O3-
SMILES:   Oc1c(cccc1C(=O)[O-])CC=C
InChI:   InChI=1/C10H10O3/c1-2-4-7-5-3-6-8(9(7)11)10(12)13/h2-3,5-6,11H,1,4H2,(H,12,13)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.5138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.179 g/mol  logS: -2.41094  SlogP: 0.48417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0850132  Sterimol/B1: 2.37751  Sterimol/B2: 3.73217  Sterimol/B3: 3.94811
  Sterimol/B4: 4.8303  Sterimol/L: 11.8431 
 
 Surface and Volume Properties
  Accessible surface: 366.094  Positive charged surface: 187.083  Negative charged surface: 179.011  Volume: 169.625
  Hydrophobic surface: 212.863  Hydrophilic surface: 153.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02143546
MAYBRIDGE-ZINC00158279