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CHEMDIV-ZINC06876336

 MMsINC code: MMs01051441
Type: Neutral
Formula: C20H17ClN2O5
SMILES:   Clc1ccccc1CNC(=O)COCc1noc(c1)-c1cc2OCOc2cc1
InChI:   InChI=1/C20H17ClN2O5/c21-16-4-2-1-3-14(16)9-22-20(24)11-25-10-15-8-18(28-23-15)13-5-6-17-19(7-13)27-12-26-17/h1-8H,9-12H2,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.5824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.818 g/mol  logS: -5.32539  SlogP: 4.0895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216739  Sterimol/B1: 2.41839  Sterimol/B2: 3.6576  Sterimol/B3: 5.85284
  Sterimol/B4: 5.99696  Sterimol/L: 22.8071 
 
 Surface and Volume Properties
  Accessible surface: 681.458  Positive charged surface: 388.44  Negative charged surface: 293.018  Volume: 353.875
  Hydrophobic surface: 535.442  Hydrophilic surface: 146.016
 
 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.