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PUBCHEM-ZINC00381741

 MMsINC code: MMs02667746
Type: Ionized
Formula: C11H7O4-
SMILES:   O1c2c(cccc2C)C(=O)C=C1C(=O)[O-]
InChI:   InChI=1/C11H8O4/c1-6-3-2-4-7-8(12)5-9(11(13)14)15-10(6)7/h2-5H,1H3,(H,13,14)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.0867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.173 g/mol  logS: -3.19735  SlogP: 0.20392  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0131096  Sterimol/B1: 1.969  Sterimol/B2: 2.3783  Sterimol/B3: 2.37881
  Sterimol/B4: 7.22539  Sterimol/L: 11.4181 
 
 Surface and Volume Properties
  Accessible surface: 377.613  Positive charged surface: 174.016  Negative charged surface: 203.597  Volume: 179.625
  Hydrophobic surface: 243.407  Hydrophilic surface: 134.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02667745
PUBCHEM-ZINC00381741