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ENAMINE-ZINC03884587

 MMsINC code: MMs01526689
Type: Ionized
Formula: C14H17N2O4-
SMILES:   O=C([O-])c1cc([N+](=O)[O-])c(N2CC(CC(C2)C)C)cc1
InChI:   InChI=1/C14H18N2O4/c1-9-5-10(2)8-15(7-9)12-4-3-11(14(17)18)6-13(12)16(19)20/h3-4,6,9-10H,5,7-8H2,1-2H3,(H,17,18)/p-1/t9-,10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.5197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.3 g/mol  logS: -3.49006  SlogP: 1.4406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166854  Sterimol/B1: 2.32773  Sterimol/B2: 2.48576  Sterimol/B3: 5.38538
  Sterimol/B4: 6.23064  Sterimol/L: 13.66 
 
 Surface and Volume Properties
  Accessible surface: 474.859  Positive charged surface: 263.397  Negative charged surface: 211.461  Volume: 259.75
  Hydrophobic surface: 282.958  Hydrophilic surface: 191.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs01526688
ENAMINE-ZINC03884587