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ENAMINE-ZINC05579060

 MMsINC code: MMs01625787
Type: Neutral
Formula: C18H15ClN2O4
SMILES:   Clc1cc(ccc1)C(=O)NNC(=O)c1oc2c(cc(OC)cc2)c1C
InChI:   InChI=1/C18H15ClN2O4/c1-10-14-9-13(24-2)6-7-15(14)25-16(10)18(23)21-20-17(22)11-4-3-5-12(19)8-11/h3-9H,1-2H3,(H,20,22)(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.2714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.781 g/mol  logS: -6.12679  SlogP: 3.47802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00298889  Sterimol/B1: 1.969  Sterimol/B2: 2.38873  Sterimol/B3: 2.51142
  Sterimol/B4: 7.12039  Sterimol/L: 20.6324 
 
 Surface and Volume Properties
  Accessible surface: 609.036  Positive charged surface: 328.554  Negative charged surface: 274.554  Volume: 316.25
  Hydrophobic surface: 499.444  Hydrophilic surface: 109.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.