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NCID-ZINC01645785

 MMsINC code: MMs02286554
Type: Neutral
Formula: C17H18ClN3O4
SMILES:   Clc1nc(nc(OCC2(O)CC(C2)COC(=O)c2ccccc2)c1)N
InChI:   InChI=1/C17H18ClN3O4/c18-13-6-14(21-16(19)20-13)25-10-17(23)7-11(8-17)9-24-15(22)12-4-2-1-3-5-12/h1-6,11,23H,7-10H2,(H2,19,20,21)/t11-,17+

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Potential Energy
Epot(MMFF94)=23.6951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.801 g/mol  logS: -4.61979  SlogP: 2.0891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0707115  Sterimol/B1: 2.66232  Sterimol/B2: 4.19837  Sterimol/B3: 4.55684
  Sterimol/B4: 7.54162  Sterimol/L: 18.8285 
 
 Surface and Volume Properties
  Accessible surface: 643.886  Positive charged surface: 298.591  Negative charged surface: 251.561  Volume: 324.5
  Hydrophobic surface: 446.382  Hydrophilic surface: 197.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.