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CHEMBRIDGE-ZINC04986331

 MMsINC code: MMs00819988
Type: Neutral
Formula: C18H19ClN2O5
SMILES:   Clc1cc(OC(C(O\N=C(/N)\c2cc(OC)c(OC)cc2)=O)C)ccc1
InChI:   InChI=1/C18H19ClN2O5/c1-11(25-14-6-4-5-13(19)10-14)18(22)26-21-17(20)12-7-8-15(23-2)16(9-12)24-3/h4-11H,1-3H3,(H2,20,21)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=137.694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.812 g/mol  logS: -5.16731  SlogP: 2.9882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0219648  Sterimol/B1: 2.36107  Sterimol/B2: 3.63001  Sterimol/B3: 4.71612
  Sterimol/B4: 5.9031  Sterimol/L: 19.8989 
 
 Surface and Volume Properties
  Accessible surface: 659.109  Positive charged surface: 404.295  Negative charged surface: 254.814  Volume: 337.75
  Hydrophobic surface: 513.518  Hydrophilic surface: 145.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.