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ACROSORGANICS-ZINC01532617

 MMsINC code: MMs00009053
Type: Neutral
Formula: C11H9NO3
SMILES:   OC(=O)C(=O)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.197 g/mol  logS: -2.037  SlogP: 1.36407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0710596  Sterimol/B1: 2.54675  Sterimol/B2: 2.88157  Sterimol/B3: 3.36756
  Sterimol/B4: 6.39872  Sterimol/L: 12.5881 
 
 Surface and Volume Properties
  Accessible surface: 398.789  Positive charged surface: 215.325  Negative charged surface: 179.854  Volume: 186.5
  Hydrophobic surface: 219.233  Hydrophilic surface: 179.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00009054
ACROSORGANICS-ZINC01532617