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ACROSORGANICS-ZINC00057721

 MMsINC code: MMs00003505
Type: Ionized
Formula: C11H7O4-
SMILES:   O1c2c(cc(cc2)C)C(=O)C=C1C(=O)[O-]
InChI:   InChI=1/C11H8O4/c1-6-2-3-9-7(4-6)8(12)5-10(15-9)11(13)14/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)=42.2895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.173 g/mol  logS: -3.5108  SlogP: 0.20392  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00903806  Sterimol/B1: 2.12838  Sterimol/B2: 2.52068  Sterimol/B3: 4.2409
  Sterimol/B4: 4.5955  Sterimol/L: 12.7266 
 
 Surface and Volume Properties
  Accessible surface: 381.542  Positive charged surface: 173.86  Negative charged surface: 207.682  Volume: 179.5
  Hydrophobic surface: 244.215  Hydrophilic surface: 137.327
 
 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:


MMs00003504
ACROSORGANICS-ZINC00057721