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ACROSORGANICS-ZINC00185722

 MMsINC code: MMs00006481
Type: Ionized
Formula: C10H8NO3-
SMILES:   Oc1cc2c([nH]cc2CC(=O)[O-])cc1
InChI:   InChI=1/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.4552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.178 g/mol  logS: -1.60415  SlogP: 0.16587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0608605  Sterimol/B1: 2.97346  Sterimol/B2: 3.3313  Sterimol/B3: 4.39193
  Sterimol/B4: 4.53438  Sterimol/L: 10.6827 
 
 Surface and Volume Properties
  Accessible surface: 364.345  Positive charged surface: 184.887  Negative charged surface: 175.259  Volume: 171.25
  Hydrophobic surface: 186.686  Hydrophilic surface: 177.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00006480
ACROSORGANICS-ZINC00185722