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CHEMSTAR-ZINC02237839

 MMsINC code: MMs01080606
Type: Neutral
Formula: C15H13ClN2O5
SMILES:   Clc1nc(cc(Oc2ccc(cc2)C(OCC(OC)=O)=O)n1)C
InChI:   InChI=1/C15H13ClN2O5/c1-9-7-12(18-15(16)17-9)23-11-5-3-10(4-6-11)14(20)22-8-13(19)21-2/h3-7H,8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.7368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.731 g/mol  logS: -4.82103  SlogP: 2.56052  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0419188  Sterimol/B1: 2.68925  Sterimol/B2: 3.39496  Sterimol/B3: 5.33568
  Sterimol/B4: 5.52716  Sterimol/L: 19.7606 
 
 Surface and Volume Properties
  Accessible surface: 595.125  Positive charged surface: 343.21  Negative charged surface: 251.915  Volume: 290.625
  Hydrophobic surface: 478.834  Hydrophilic surface: 116.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.