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CHEMBRIDGE-ZINC04342206

 MMsINC code: MMs00768552
Type: Neutral
Formula: C10H12N2O4
SMILES:   O(CC(=O)Nc1ccc(cc1[N+](=O)[O-])C)C
InChI:   InChI=1/C10H12N2O4/c1-7-3-4-8(9(5-7)12(14)15)11-10(13)6-16-2/h3-5H,6H2,1-2H3,(H,11,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.0388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.216 g/mol  logS: -2.99376  SlogP: 1.48812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0181012  Sterimol/B1: 2.23035  Sterimol/B2: 2.7604  Sterimol/B3: 3.05376
  Sterimol/B4: 6.2506  Sterimol/L: 14.1835 
 
 Surface and Volume Properties
  Accessible surface: 439.41  Positive charged surface: 267.199  Negative charged surface: 172.211  Volume: 202.375
  Hydrophobic surface: 319.292  Hydrophilic surface: 120.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.