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ENAMINE-ZINC05391332

 MMsINC code: MMs01608825
Type: Neutral
Formula: C17H18ClN3O6
SMILES:   Clc1cc(C(=O)NNC(=O)COC(=O)c2c(noc2C)CC)c(OC)cc1
InChI:   InChI=1/C17H18ClN3O6/c1-4-12-15(9(2)27-21-12)17(24)26-8-14(22)19-20-16(23)11-7-10(18)5-6-13(11)25-3/h5-7H,4,8H2,1-3H3,(H,19,22)(H,20,23)

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Potential Energy
Epot(MMFF94)=105.899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.799 g/mol  logS: -4.25114  SlogP: 1.82539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.071802  Sterimol/B1: 2.48397  Sterimol/B2: 2.6582  Sterimol/B3: 6.12532
  Sterimol/B4: 7.18583  Sterimol/L: 18.2869 
 
 Surface and Volume Properties
  Accessible surface: 671.579  Positive charged surface: 372.211  Negative charged surface: 299.368  Volume: 343
  Hydrophobic surface: 493.639  Hydrophilic surface: 177.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.