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CHEMBRIDGE-ZINC02991434

MMsINC code: MMs00747278

Type: Neutral
Formula: C16H17NO5
SMILES:   O(CCOc1ccc([N+](=O)[O-])cc1)c1ccccc1OCC
InChI:   InChI=1/C16H17NO5/c1-2-20-15-5-3-4-6-16(15)22-12-11-21-14-9-7-13(8-10-14)17(18)19/h3-10H,2,11-12H2,1H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=97.3166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.314 g/mol  logS: -4.4478  SlogP: 3.4513  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495012  Sterimol/B1: 2.30908  Sterimol/B2: 2.66751  Sterimol/B3: 4.23554
  Sterimol/B4: 8.64602  Sterimol/L: 17.1045 
 
 Surface and Volume Properties
  Accessible surface: 572.117  Positive charged surface: 330.929  Negative charged surface: 241.188  Volume: 284.25
  Hydrophobic surface: 451.395  Hydrophilic surface: 120.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.