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ACROSORGANICS-ZINC01687010

 MMsINC code: MMs00010927
Type: Neutral
Formula: C10H6O4
SMILES:   o1cccc1C(=O)C(=O)c1occc1
InChI:   InChI=1/C10H6O4/c11-9(7-3-1-5-13-7)10(12)8-4-2-6-14-8/h1-6H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.9529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.154 g/mol  logS: -3.29218  SlogP: 1.9382  Reactive groups: 1
 
 Topological Properties
  Globularity: 1.96636e-07  Sterimol/B1: 2.09712  Sterimol/B2: 2.09838  Sterimol/B3: 3.34743
  Sterimol/B4: 3.89065  Sterimol/L: 13.2478 
 
 Surface and Volume Properties
  Accessible surface: 373.437  Positive charged surface: 166.357  Negative charged surface: 207.08  Volume: 168.375
  Hydrophobic surface: 295.995  Hydrophilic surface: 77.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.