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PEAKDALE-ZINC01495629

 MMsINC code: MMs02609508
Type: Neutral
Formula: C14H13ClN2O5
SMILES:   Clc1cccc(Oc2nc(OC)cc(OC)n2)c1C(OC)=O
InChI:   InChI=1/C14H13ClN2O5/c1-19-10-7-11(20-2)17-14(16-10)22-9-6-4-5-8(15)12(9)13(18)21-3/h4-7H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.3771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.72 g/mol  logS: -4.51149  SlogP: 2.7261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.321414  Sterimol/B1: 2.05323  Sterimol/B2: 2.37755  Sterimol/B3: 6.3533
  Sterimol/B4: 7.89514  Sterimol/L: 13.9242 
 
 Surface and Volume Properties
  Accessible surface: 528.327  Positive charged surface: 349.096  Negative charged surface: 179.232  Volume: 279.625
  Hydrophobic surface: 452.25  Hydrophilic surface: 76.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.