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CHEMBRIDGE-ZINC01175089

 MMsINC code: MMs00680167
Type: Neutral
Formula: C19H15ClN2O6
SMILES:   Clc1cc(cc(OCC)c1O)\C=C/1\C(=O)N(c2ccc(O)cc2)C(=O)NC\1=O
InChI:   InChI=1/C19H15ClN2O6/c1-2-28-15-9-10(8-14(20)16(15)24)7-13-17(25)21-19(27)22(18(13)26)11-3-5-12(23)6-4-11/h3-9,23-24H,2H2,1H3,(H,21,25,27)/b13-7+

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Potential Energy
Epot(MMFF94)=94.5064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.79 g/mol  logS: -4.91695  SlogP: 2.8163  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454218  Sterimol/B1: 2.56629  Sterimol/B2: 3.46174  Sterimol/B3: 3.53869
  Sterimol/B4: 8.76094  Sterimol/L: 18.5678 
 
 Surface and Volume Properties
  Accessible surface: 628.628  Positive charged surface: 352.423  Negative charged surface: 276.205  Volume: 337.375
  Hydrophobic surface: 384.976  Hydrophilic surface: 243.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.