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CHEMBRIDGE-ZINC04811256

 MMsINC code: MMs00789786
Type: Neutral
Formula: C16H16Cl2N2O3
SMILES:   Clc1cc(cc(Cl)c1OCC=C)C1NC(=O)NC(C)=C1C(=O)C
InChI:   InChI=1/C16H16Cl2N2O3/c1-4-5-23-15-11(17)6-10(7-12(15)18)14-13(9(3)21)8(2)19-16(22)20-14/h4,6-7,14H,1,5H2,2-3H3,(H2,19,20,22)/t14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.7173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.221 g/mol  logS: -4.46329  SlogP: 3.8706  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.128367  Sterimol/B1: 2.20303  Sterimol/B2: 4.52598  Sterimol/B3: 5.55103
  Sterimol/B4: 6.28753  Sterimol/L: 15.3865 
 
 Surface and Volume Properties
  Accessible surface: 567.66  Positive charged surface: 266.893  Negative charged surface: 300.767  Volume: 309.375
  Hydrophobic surface: 386.482  Hydrophilic surface: 181.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.