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OTAVA-ZINC01924089

 MMsINC code: MMs02567951
Type: Ionized
Formula: C10H9N2O3-
SMILES:   O=C1n2cc(cc2C=C(N1)C)CC(=O)[O-]
InChI:   InChI=1/C10H10N2O3/c1-6-2-8-3-7(4-9(13)14)5-12(8)10(15)11-6/h2-3,5H,4H2,1H3,(H,11,15)(H,13,14)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.9907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.193 g/mol  logS: -1.09601  SlogP: -0.28743  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411555  Sterimol/B1: 2.96102  Sterimol/B2: 2.97242  Sterimol/B3: 3.41439
  Sterimol/B4: 5.52354  Sterimol/L: 12.3042 
 
 Surface and Volume Properties
  Accessible surface: 394.167  Positive charged surface: 197.527  Negative charged surface: 196.64  Volume: 182
  Hydrophobic surface: 217.719  Hydrophilic surface: 176.448
 
 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:


MMs02567950
OTAVA-ZINC01924089