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CHEMBRIDGE-ZINC01077168

 MMsINC code: MMs00659166
Type: Neutral
Formula: C20H19ClN2O4
SMILES:   Clc1ccccc1C1N(N=C(C1)c1ccccc1OC)C(=O)CCC(O)=O
InChI:   InChI=1/C20H19ClN2O4/c1-27-18-9-5-3-7-14(18)16-12-17(13-6-2-4-8-15(13)21)23(22-16)19(24)10-11-20(25)26/h2-9,17H,10-12H2,1H3,(H,25,26)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=90.4024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.835 g/mol  logS: -4.30607  SlogP: 3.9866  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109744  Sterimol/B1: 3.64809  Sterimol/B2: 4.80031  Sterimol/B3: 4.97798
  Sterimol/B4: 9.10067  Sterimol/L: 13.8069 
 
 Surface and Volume Properties
  Accessible surface: 625.458  Positive charged surface: 372.789  Negative charged surface: 252.669  Volume: 350.375
  Hydrophobic surface: 496.464  Hydrophilic surface: 128.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs00659167
CHEMBRIDGE-ZINC01077168