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CHEMBRIDGE-ZINC04600131

 MMsINC code: MMs00772646
Type: Neutral
Formula: C16H15ClN2O2
SMILES:   Clc1ccc(cc1)C/C(=N/OC(=O)c1ccc(cc1)C)/N
InChI:   InChI=1/C16H15ClN2O2/c1-11-2-6-13(7-3-11)16(20)21-19-15(18)10-12-4-8-14(17)9-5-12/h2-9H,10H2,1H3,(H2,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.2961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.761 g/mol  logS: -5.19791  SlogP: 3.32009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470768  Sterimol/B1: 3.6156  Sterimol/B2: 3.62203  Sterimol/B3: 5.57568
  Sterimol/B4: 5.61941  Sterimol/L: 15.6059 
 
 Surface and Volume Properties
  Accessible surface: 555.576  Positive charged surface: 300.534  Negative charged surface: 255.041  Volume: 283.5
  Hydrophobic surface: 458.059  Hydrophilic surface: 97.517
 
 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.