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IBS-ZINC05246643

 MMsINC code: MMs01934210
Type: Neutral
Formula: C18H15ClN2O4
SMILES:   Clc1cc2c(OC(=O)C=C2C)cc1OCC(=O)NCc1ncccc1
InChI:   InChI=1/C18H15ClN2O4/c1-11-6-18(23)25-15-8-16(14(19)7-13(11)15)24-10-17(22)21-9-12-4-2-3-5-20-12/h2-8H,9-10H2,1H3,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.0944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.781 g/mol  logS: -4.72132  SlogP: 3.0189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0232378  Sterimol/B1: 3.45898  Sterimol/B2: 3.76075  Sterimol/B3: 5.28824
  Sterimol/B4: 6.03152  Sterimol/L: 19.0862 
 
 Surface and Volume Properties
  Accessible surface: 609.258  Positive charged surface: 338.048  Negative charged surface: 271.21  Volume: 317.25
  Hydrophobic surface: 471.993  Hydrophilic surface: 137.265
 
 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.