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ENAMINE-ZINC03166803

 MMsINC code: MMs01292911
Type: Ionized
Formula: C14H16ClN2O6-
SMILES:   Clc1cc([N+](=O)[O-])ccc1OCC(=O)NC(CC(C)C)C(=O)[O-]
InChI:   InChI=1/C14H17ClN2O6/c1-8(2)5-11(14(19)20)16-13(18)7-23-12-4-3-9(17(21)22)6-10(12)15/h3-4,6,8,11H,5,7H2,1-2H3,(H,16,18)(H,19,20)/p-1/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=77.3964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.743 g/mol  logS: -4.94806  SlogP: 0.9078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0631338  Sterimol/B1: 2.90317  Sterimol/B2: 3.04568  Sterimol/B3: 4.90479
  Sterimol/B4: 7.0285  Sterimol/L: 16.4914 
 
 Surface and Volume Properties
  Accessible surface: 575.753  Positive charged surface: 268.334  Negative charged surface: 307.42  Volume: 295.75
  Hydrophobic surface: 339.878  Hydrophilic surface: 235.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs01292910
ENAMINE-ZINC03166803