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CHEMBLOCK-ZINC00141645

 MMsINC code: MMs00501803
Type: Ionized
Formula: C9H6NO3-
SMILES:   o1c2c(nc1C)cccc2C(=O)[O-]
InChI:   InChI=1/C9H7NO3/c1-5-10-7-4-2-3-6(9(11)12)8(7)13-5/h2-4H,1H3,(H,11,12)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.5811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.151 g/mol  logS: -2.23703  SlogP: 0.49972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0143231  Sterimol/B1: 2.36609  Sterimol/B2: 2.38015  Sterimol/B3: 4.68241
  Sterimol/B4: 4.78134  Sterimol/L: 10.4899 
 
 Surface and Volume Properties
  Accessible surface: 348.88  Positive charged surface: 171.962  Negative charged surface: 176.918  Volume: 154.75
  Hydrophobic surface: 217.637  Hydrophilic surface: 131.243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00501802
CHEMBLOCK-ZINC00141645