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CHEMBRIDGE-ZINC01136291

 MMsINC code: MMs00668621
Type: Neutral
Formula: C19H17ClN2O4
SMILES:   Clc1cc(ccc1O)C1NC(=O)NC(=C1C(OCC)=O)c1ccccc1
InChI:   InChI=1/C19H17ClN2O4/c1-2-26-18(24)15-16(11-6-4-3-5-7-11)21-19(25)22-17(15)12-8-9-14(23)13(20)10-12/h3-10,17,23H,2H2,1H3,(H2,21,22,25)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=56.0176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.808 g/mol  logS: -4.97765  SlogP: 3.4694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198592  Sterimol/B1: 2.56545  Sterimol/B2: 2.83114  Sterimol/B3: 6.09705
  Sterimol/B4: 9.53958  Sterimol/L: 14.3456 
 
 Surface and Volume Properties
  Accessible surface: 578.009  Positive charged surface: 331.391  Negative charged surface: 246.617  Volume: 329.875
  Hydrophobic surface: 405.602  Hydrophilic surface: 172.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.