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MAYBRIDGE-ZINC04299465

 MMsINC code: MMs02163232
Type: Neutral
Formula: C18H19ClN2O4
SMILES:   Clc1ccc(cc1)CNc1nc(C)c(cc1C(OCC)=O)C(OC)=O
InChI:   InChI=1/C18H19ClN2O4/c1-4-25-18(23)15-9-14(17(22)24-3)11(2)21-16(15)20-10-12-5-7-13(19)8-6-12/h5-9H,4,10H2,1-3H3,(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.3976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.813 g/mol  logS: -4.14071  SlogP: 3.88522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048824  Sterimol/B1: 2.48269  Sterimol/B2: 3.52064  Sterimol/B3: 3.75957
  Sterimol/B4: 10.9639  Sterimol/L: 18.5335 
 
 Surface and Volume Properties
  Accessible surface: 650.458  Positive charged surface: 423.868  Negative charged surface: 226.59  Volume: 334.125
  Hydrophobic surface: 548.649  Hydrophilic surface: 101.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.