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CHEMBRIDGE-ZINC04322436

 MMsINC code: MMs00768362
Type: Ionized
Formula: C9H4NO4-
SMILES:   O=C([O-])C#Cc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C9H5NO4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-2,4-5H,(H,11,12)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.8931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.134 g/mol  logS: -3.3332  SlogP: -0.303792  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.72192e-05  Sterimol/B1: 2.09736  Sterimol/B2: 2.10345  Sterimol/B3: 2.44423
  Sterimol/B4: 4.8744  Sterimol/L: 13.0406 
 
 Surface and Volume Properties
  Accessible surface: 376.317  Positive charged surface: 114.581  Negative charged surface: 261.735  Volume: 162.625
  Hydrophobic surface: 165.946  Hydrophilic surface: 210.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs00768361
CHEMBRIDGE-ZINC04322436