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PUBCHEM-ZINC01846274

 MMsINC code: MMs02824087
Type: Neutral
Formula: C18H19ClN2O4
SMILES:   Clc1ccc(OC(C(OCCNC(=O)c2cccnc2)=O)(C)C)cc1
InChI:   InChI=1/C18H19ClN2O4/c1-18(2,25-15-7-5-14(19)6-8-15)17(23)24-11-10-21-16(22)13-4-3-9-20-12-13/h3-9,12H,10-11H2,1-2H3,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.813 g/mol  logS: -3.91447  SlogP: 2.8656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119551  Sterimol/B1: 2.50387  Sterimol/B2: 4.72671  Sterimol/B3: 5.96016
  Sterimol/B4: 6.21609  Sterimol/L: 17.1614 
 
 Surface and Volume Properties
  Accessible surface: 618.459  Positive charged surface: 363.857  Negative charged surface: 254.602  Volume: 331
  Hydrophobic surface: 504.997  Hydrophilic surface: 113.462
 
 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.