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PUBCHEM-ZINC06007650

 MMsINC code: MMs03485936
Type: Neutral
Formula: C16H24N2O4
SMILES:   O(CC(O)CN1C(CCCC1C)C)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C16H24N2O4/c1-12-6-5-7-13(2)17(12)10-14(19)11-22-16-9-4-3-8-15(16)18(20)21/h3-4,8-9,12-14,19H,5-7,10-11H2,1-2H3/t12-,13+,14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.378 g/mol  logS: -3.32941  SlogP: 2.5974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128254  Sterimol/B1: 1.97489  Sterimol/B2: 4.28374  Sterimol/B3: 4.57619
  Sterimol/B4: 6.86264  Sterimol/L: 15.8587 
 
 Surface and Volume Properties
  Accessible surface: 546.31  Positive charged surface: 344.97  Negative charged surface: 201.339  Volume: 297.375
  Hydrophobic surface: 413.028  Hydrophilic surface: 133.282
 
 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


MMs03485937
PUBCHEM-ZINC06007650