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NCID-ZINC04759268

 MMsINC code: MMs02401290
Type: Neutral
Formula: C18H24N2O6
SMILES:   O(C(=O)C1CCCCC1)CC(NC(=O)C)C(O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C18H24N2O6/c1-12(21)19-16(11-26-18(23)14-5-3-2-4-6-14)17(22)13-7-9-15(10-8-13)20(24)25/h7-10,14,16-17,22H,2-6,11H2,1H3,(H,19,21)/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.8281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.398 g/mol  logS: -4.38875  SlogP: 2.3519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0574166  Sterimol/B1: 2.17028  Sterimol/B2: 3.46917  Sterimol/B3: 4.08652
  Sterimol/B4: 7.11376  Sterimol/L: 18.3049 
 
 Surface and Volume Properties
  Accessible surface: 614.523  Positive charged surface: 368.948  Negative charged surface: 245.574  Volume: 337.875
  Hydrophobic surface: 444.613  Hydrophilic surface: 169.91
 
 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.