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IBS-ZINC06670074

 MMsINC code: MMs01965460
Type: Neutral
Formula: C18H15ClN2O4
SMILES:   Clc1cc2c(OC(=O)C(C)=C2C)cc1OCC(=O)Nc1cccnc1
InChI:   InChI=1/C18H15ClN2O4/c1-10-11(2)18(23)25-15-7-16(14(19)6-13(10)15)24-9-17(22)21-12-4-3-5-20-8-12/h3-8H,9H2,1-2H3,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.781 g/mol  logS: -4.64131  SlogP: 3.4649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00920543  Sterimol/B1: 2.48945  Sterimol/B2: 2.7785  Sterimol/B3: 4.00552
  Sterimol/B4: 6.40846  Sterimol/L: 19.2539 
 
 Surface and Volume Properties
  Accessible surface: 594.678  Positive charged surface: 347.187  Negative charged surface: 247.491  Volume: 314.5
  Hydrophobic surface: 471.405  Hydrophilic surface: 123.273
 
 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.