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PUBCHEM-ZINC06007752

MMsINC code: MMs03486059

Type: Neutral
Formula: C16H24N2O4
SMILES:   O(CC(O)CN1CC(CC(C1)C)C)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C16H24N2O4/c1-12-7-13(2)9-17(8-12)10-14(19)11-22-16-6-4-3-5-15(16)18(20)21/h3-6,12-14,19H,7-11H2,1-2H3/t12-,13-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=92.3398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.378 g/mol  logS: -3.07853  SlogP: 2.3124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447517  Sterimol/B1: 2.74963  Sterimol/B2: 2.78191  Sterimol/B3: 4.21944
  Sterimol/B4: 6.47817  Sterimol/L: 17.1307 
 
 Surface and Volume Properties
  Accessible surface: 561.333  Positive charged surface: 367.045  Negative charged surface: 194.288  Volume: 300.25
  Hydrophobic surface: 413.766  Hydrophilic surface: 147.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03486060
PUBCHEM-ZINC06007752