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PUBCHEM-ZINC02543227

 MMsINC code: MMs02897359
Type: Neutral
Formula: C25H17ClN2O4
SMILES:   Clc1ccc(cc1)C(Oc1ccc2c(cccc2)c1\C=N\NC(=O)c1ccc(O)cc1)=O
InChI:   InChI=1/C25H17ClN2O4/c26-19-10-5-18(6-11-19)25(31)32-23-14-9-16-3-1-2-4-21(16)22(23)15-27-28-24(30)17-7-12-20(29)13-8-17/h1-15,29H,(H,28,30)/b27-15+

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Potential Energy
Epot(MMFF94)=147.914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.874 g/mol  logS: -7.90243  SlogP: 5.1819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.041089  Sterimol/B1: 3.65329  Sterimol/B2: 3.75503  Sterimol/B3: 3.89374
  Sterimol/B4: 9.17811  Sterimol/L: 17.5358 
 
 Surface and Volume Properties
  Accessible surface: 690.806  Positive charged surface: 340.316  Negative charged surface: 339.675  Volume: 401.875
  Hydrophobic surface: 572.31  Hydrophilic surface: 118.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.