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NCID-ZINC01706117

 MMsINC code: MMs02334530
Type: Neutral
Formula: C14H7NO4
SMILES:   O=C1c2c(-c3c(cccc3)C1=O)c([N+](=O)[O-])ccc2
InChI:   InChI=1/C14H7NO4/c16-13-9-5-2-1-4-8(9)12-10(14(13)17)6-3-7-11(12)15(18)19/h1-7H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.213 g/mol  logS: -5.36015  SlogP: 2.6408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0232784  Sterimol/B1: 2.26682  Sterimol/B2: 3.20824  Sterimol/B3: 3.80007
  Sterimol/B4: 6.54736  Sterimol/L: 12.1697 
 
 Surface and Volume Properties
  Accessible surface: 414.545  Positive charged surface: 157.806  Negative charged surface: 246.618  Volume: 213.375
  Hydrophobic surface: 260.51  Hydrophilic surface: 154.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.