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IBS-ZINC05270763

 MMsINC code: MMs01936311
Type: Neutral
Formula: C19H17ClN2O4
SMILES:   Clc1cc2c(OC(=O)C=C2CC)cc1OCC(=O)NCc1ncccc1
InChI:   InChI=1/C19H17ClN2O4/c1-2-12-7-19(24)26-16-9-17(15(20)8-14(12)16)25-11-18(23)22-10-13-5-3-4-6-21-13/h3-9H,2,10-11H2,1H3,(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.9214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.808 g/mol  logS: -5.23654  SlogP: 3.409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0270298  Sterimol/B1: 2.90643  Sterimol/B2: 4.44789  Sterimol/B3: 4.93703
  Sterimol/B4: 6.42352  Sterimol/L: 19.4972 
 
 Surface and Volume Properties
  Accessible surface: 637.455  Positive charged surface: 368.468  Negative charged surface: 268.987  Volume: 333.375
  Hydrophobic surface: 476.656  Hydrophilic surface: 160.799
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.