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IFLAB-ZINC05258759

 MMsINC code: MMs02087799
Type: Neutral
Formula: C16H23N3O6
SMILES:   O(CC)c1cc([N+](=O)[O-])c(NC(=O)CC(N(CC)CC)C(O)=O)cc1
InChI:   InChI=1/C16H23N3O6/c1-4-18(5-2)14(16(21)22)10-15(20)17-12-8-7-11(25-6-3)9-13(12)19(23)24/h7-9,14H,4-6,10H2,1-3H3,(H,17,20)(H,21,22)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=119.992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.375 g/mol  logS: -3.18486  SlogP: 2.1171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116117  Sterimol/B1: 2.72572  Sterimol/B2: 4.54257  Sterimol/B3: 5.03999
  Sterimol/B4: 7.47051  Sterimol/L: 16.8932 
 
 Surface and Volume Properties
  Accessible surface: 604.768  Positive charged surface: 374.005  Negative charged surface: 230.763  Volume: 322.5
  Hydrophobic surface: 367.889  Hydrophilic surface: 236.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.