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MAYBRIDGE-ZINC00031306

 MMsINC code: MMs02126533
Type: Ionized
Formula: C10H9O4-
SMILES:   O1c2cc(ccc2OC1)CCC(=O)[O-]
InChI:   InChI=1/C10H10O4/c11-10(12)4-2-7-1-3-8-9(5-7)14-6-13-8/h1,3,5H,2,4,6H2,(H,11,12)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.5901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.178 g/mol  logS: -1.51322  SlogP: 0.09777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0679494  Sterimol/B1: 2.5866  Sterimol/B2: 2.93791  Sterimol/B3: 3.20661
  Sterimol/B4: 4.9798  Sterimol/L: 12.6327 
 
 Surface and Volume Properties
  Accessible surface: 383.751  Positive charged surface: 223.912  Negative charged surface: 159.839  Volume: 173.75
  Hydrophobic surface: 230.569  Hydrophilic surface: 153.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs02126532
MAYBRIDGE-ZINC00031306