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CHEMDIV-ZINC06915592

 MMsINC code: MMs01061101
Type: Neutral
Formula: C19H17ClN2O6
SMILES:   Clc1cc(NC(=O)C2=Cc3c(OC2=O)c(ncc3CO)C)c(OC)cc1OC
InChI:   InChI=1/C19H17ClN2O6/c1-9-17-11(10(8-23)7-21-9)4-12(19(25)28-17)18(24)22-14-5-13(20)15(26-2)6-16(14)27-3/h4-7,23H,8H2,1-3H3,(H,22,24)

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Potential Energy
Epot(MMFF94)=118.676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.806 g/mol  logS: -4.43834  SlogP: 2.76042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0310697  Sterimol/B1: 2.04475  Sterimol/B2: 3.06083  Sterimol/B3: 4.12722
  Sterimol/B4: 8.51269  Sterimol/L: 18.1799 
 
 Surface and Volume Properties
  Accessible surface: 643.463  Positive charged surface: 438.575  Negative charged surface: 204.888  Volume: 345.375
  Hydrophobic surface: 487.884  Hydrophilic surface: 155.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.