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IFLAB-ZINC04941469

 MMsINC code: MMs02068655
Type: Neutral
Formula: C16H19N3O6
SMILES:   O1C(COC12CCCC2)CNC(=O)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C16H19N3O6/c20-14(15(21)18-11-3-5-12(6-4-11)19(22)23)17-9-13-10-24-16(25-13)7-1-2-8-16/h3-6,13H,1-2,7-10H2,(H,17,20)(H,18,21)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=104.165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.343 g/mol  logS: -3.99577  SlogP: 1.3352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474796  Sterimol/B1: 2.43007  Sterimol/B2: 4.18726  Sterimol/B3: 4.5144
  Sterimol/B4: 4.98553  Sterimol/L: 18.9341 
 
 Surface and Volume Properties
  Accessible surface: 603.863  Positive charged surface: 365.854  Negative charged surface: 238.009  Volume: 307
  Hydrophobic surface: 412.386  Hydrophilic surface: 191.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.