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NCID-ZINC01728002

 MMsINC code: MMs02351466
Type: Neutral
Formula: C14H11NO3
SMILES:   O1C(C1c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C14H11NO3/c16-15(17)12-8-6-11(7-9-12)14-13(18-14)10-4-2-1-3-5-10/h1-9,13-14H/t13-,14+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.7584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.246 g/mol  logS: -4.20805  SlogP: 3.5984  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.319678  Sterimol/B1: 2.5553  Sterimol/B2: 3.57121  Sterimol/B3: 3.79637
  Sterimol/B4: 7.25507  Sterimol/L: 10.8391 
 
 Surface and Volume Properties
  Accessible surface: 435.299  Positive charged surface: 221.232  Negative charged surface: 214.067  Volume: 225.875
  Hydrophobic surface: 334.925  Hydrophilic surface: 100.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.