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ACROSORGANICS-ZINC01532617

 MMsINC code: MMs00009054
Type: Ionized
Formula: C11H8NO3-
SMILES:   O=C(Cc1c2c([nH]c1)cccc2)C(=O)[O-]
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)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.5544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.189 g/mol  logS: -2.29745  SlogP: 0.02937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0702939  Sterimol/B1: 2.56403  Sterimol/B2: 2.72489  Sterimol/B3: 3.72638
  Sterimol/B4: 6.63254  Sterimol/L: 11.6208 
 
 Surface and Volume Properties
  Accessible surface: 391.622  Positive charged surface: 185.477  Negative charged surface: 201.664  Volume: 182.375
  Hydrophobic surface: 217.838  Hydrophilic surface: 173.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00009053
ACROSORGANICS-ZINC01532617