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AURORAFEINCHEMIE-ZINC03244199

 MMsINC code: MMs00455768
Type: Neutral
Formula: C14H17N3O6
SMILES:   O(C(C(=O)Nc1cc([N+](=O)[O-])ccc1)C)C(=O)C(NC(=O)C)C
InChI:   InChI=1/C14H17N3O6/c1-8(15-10(3)18)14(20)23-9(2)13(19)16-11-5-4-6-12(7-11)17(21)22/h4-9H,1-3H3,(H,15,18)(H,16,19)/t8-,9-/m0/s1

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Potential Energy
Epot(MMFF94)=81.3454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.305 g/mol  logS: -3.61972  SlogP: 0.9896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0222661  Sterimol/B1: 2.74916  Sterimol/B2: 2.92506  Sterimol/B3: 3.1648
  Sterimol/B4: 6.2166  Sterimol/L: 19.4193 
 
 Surface and Volume Properties
  Accessible surface: 575.908  Positive charged surface: 304.476  Negative charged surface: 271.432  Volume: 286.125
  Hydrophobic surface: 340.553  Hydrophilic surface: 235.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.