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CHEMBRIDGE-ZINC01175775

 MMsINC code: MMs00680388
Type: Neutral
Formula: C19H15ClN2O5
SMILES:   Clc1cc(N2C(=O)\C(=C\c3cc(OCC)c(O)cc3)\C(=O)NC2=O)ccc1
InChI:   InChI=1/C19H15ClN2O5/c1-2-27-16-9-11(6-7-15(16)23)8-14-17(24)21-19(26)22(18(14)25)13-5-3-4-12(20)10-13/h3-10,23H,2H2,1H3,(H,21,24,26)/b14-8+

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Potential Energy
Epot(MMFF94)=90.5622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.791 g/mol  logS: -5.2789  SlogP: 3.1107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0502878  Sterimol/B1: 2.56884  Sterimol/B2: 3.32479  Sterimol/B3: 4.82707
  Sterimol/B4: 7.38445  Sterimol/L: 18.0603 
 
 Surface and Volume Properties
  Accessible surface: 623.838  Positive charged surface: 343.832  Negative charged surface: 280.005  Volume: 333.75
  Hydrophobic surface: 424.249  Hydrophilic surface: 199.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.