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APOLLO-ZINC01494945

 MMsINC code: MMs00049274
Type: Ionized
Formula: C8H6NO3-
SMILES:   O=C(N)c1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C8H7NO3/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H2,9,10)(H,11,12)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.5535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.14 g/mol  logS: -1.86685  SlogP: -0.851  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0105757  Sterimol/B1: 2.19899  Sterimol/B2: 2.30163  Sterimol/B3: 2.49097
  Sterimol/B4: 5.04919  Sterimol/L: 11.3976 
 
 Surface and Volume Properties
  Accessible surface: 336.096  Positive charged surface: 158.631  Negative charged surface: 177.466  Volume: 144.625
  Hydrophobic surface: 136.77  Hydrophilic surface: 199.326
 
 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:


MMs00049273
APOLLO-ZINC01494945