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CHEMBRIDGE-ZINC00620039

 MMsINC code: MMs00635983
Type: Neutral
Formula: C15H12ClNO5
SMILES:   Clc1ccc(cc1C(OCC)=O)-c1oc(cc1)\C=C\[N+](=O)[O-]
InChI:   InChI=1/C15H12ClNO5/c1-2-21-15(18)12-9-10(3-5-13(12)16)14-6-4-11(22-14)7-8-17(19)20/h3-9H,2H2,1H3/b8-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.3735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.716 g/mol  logS: -5.9817  SlogP: 4.0241  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00826551  Sterimol/B1: 2.3753  Sterimol/B2: 2.3766  Sterimol/B3: 3.04805
  Sterimol/B4: 9.5288  Sterimol/L: 13.7185 
 
 Surface and Volume Properties
  Accessible surface: 560.666  Positive charged surface: 273.798  Negative charged surface: 286.867  Volume: 280
  Hydrophobic surface: 416.364  Hydrophilic surface: 144.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.