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CHEMDIV-ZINC06876384

 MMsINC code: MMs01051467
Type: Neutral
Formula: C20H17ClN2O5
SMILES:   Clc1cc(ccc1NC(=O)COCc1noc(c1)-c1cc2OCOc2cc1)C
InChI:   InChI=1/C20H17ClN2O5/c1-12-2-4-16(15(21)6-12)22-20(24)10-25-9-14-8-18(28-23-14)13-3-5-17-19(7-13)27-11-26-17/h2-8H,9-11H2,1H3,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.818 g/mol  logS: -5.85527  SlogP: 4.45382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00998901  Sterimol/B1: 2.39223  Sterimol/B2: 2.58612  Sterimol/B3: 3.37649
  Sterimol/B4: 8.37195  Sterimol/L: 20.4175 
 
 Surface and Volume Properties
  Accessible surface: 671.406  Positive charged surface: 382.643  Negative charged surface: 288.763  Volume: 350.25
  Hydrophobic surface: 539.508  Hydrophilic surface: 131.898
 
 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.