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CHEMDIV-ZINC02466054

 MMsINC code: MMs00878316
Type: Neutral
Formula: C21H19ClN2O5
SMILES:   Clc1cc(OC)c(NC(=O)c2noc-3c2CCc2cc(OC)ccc2-3)cc1OC
InChI:   InChI=1/C21H19ClN2O5/c1-26-12-5-7-13-11(8-12)4-6-14-19(24-29-20(13)14)21(25)23-16-10-17(27-2)15(22)9-18(16)28-3/h5,7-10H,4,6H2,1-3H3,(H,23,25)

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Potential Energy
Epot(MMFF94)=139.115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.845 g/mol  logS: -5.9671  SlogP: 4.37164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0247342  Sterimol/B1: 2.95229  Sterimol/B2: 3.94741  Sterimol/B3: 5.69891
  Sterimol/B4: 6.38877  Sterimol/L: 20.9513 
 
 Surface and Volume Properties
  Accessible surface: 665.81  Positive charged surface: 454.779  Negative charged surface: 211.031  Volume: 365
  Hydrophobic surface: 581.968  Hydrophilic surface: 83.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.