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CHEMBRIDGE-ZINC04978012

 MMsINC code: MMs00816850
Type: Ionized
Formula: C15H20ClN2O4+
SMILES:   Clc1ccc([N+](=O)[O-])cc1C[NH+]1CC(CCC1)C(OCC)=O
InChI:   InChI=1/C15H19ClN2O4/c1-2-22-15(19)11-4-3-7-17(9-11)10-12-8-13(18(20)21)5-6-14(12)16/h5-6,8,11H,2-4,7,9-10H2,1H3/p+1/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.2932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.788 g/mol  logS: -3.8007  SlogP: 1.8726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0751159  Sterimol/B1: 3.26955  Sterimol/B2: 4.25503  Sterimol/B3: 4.43197
  Sterimol/B4: 4.50344  Sterimol/L: 18.4445 
 
 Surface and Volume Properties
  Accessible surface: 562.774  Positive charged surface: 330.517  Negative charged surface: 232.257  Volume: 299.375
  Hydrophobic surface: 413.61  Hydrophilic surface: 149.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:


MMs00816849
CHEMBRIDGE-ZINC04978012