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KEYORGANICS-ZINC02585581

 MMsINC code: MMs02111117
Type: Ionized
Formula: C12H8NO3-
SMILES:   O=C(c1ccccc1)c1cc([nH]c1)C(=O)[O-]
InChI:   InChI=1/C12H9NO3/c14-11(8-4-2-1-3-5-8)9-6-10(12(15)16)13-7-9/h1-7,13H,(H,15,16)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.9271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.2 g/mol  logS: -2.28368  SlogP: 0.6092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0502869  Sterimol/B1: 2.76424  Sterimol/B2: 2.87035  Sterimol/B3: 3.11331
  Sterimol/B4: 4.87236  Sterimol/L: 13.5089 
 
 Surface and Volume Properties
  Accessible surface: 416.981  Positive charged surface: 190.105  Negative charged surface: 226.876  Volume: 196.125
  Hydrophobic surface: 237.739  Hydrophilic surface: 179.242
 
 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:


MMs02111116
KEYORGANICS-ZINC02585581