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ENAMINE-ZINC03345993

 MMsINC code: MMs01386336
Type: Neutral
Formula: C19H21ClN2O5
SMILES:   Clc1cc([N+](=O)[O-])ccc1OCC(=O)c1cc(n(CC2OCCC2)c1C)C
InChI:   InChI=1/C19H21ClN2O5/c1-12-8-16(13(2)21(12)10-15-4-3-7-26-15)18(23)11-27-19-6-5-14(22(24)25)9-17(19)20/h5-6,8-9,15H,3-4,7,10-11H2,1-2H3/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=100.674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.839 g/mol  logS: -4.71806  SlogP: 4.37364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347128  Sterimol/B1: 2.10039  Sterimol/B2: 2.17792  Sterimol/B3: 5.2113
  Sterimol/B4: 7.54464  Sterimol/L: 20.3715 
 
 Surface and Volume Properties
  Accessible surface: 645.998  Positive charged surface: 352.866  Negative charged surface: 293.132  Volume: 354.5
  Hydrophobic surface: 521.455  Hydrophilic surface: 124.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.