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PUBCHEM-ZINC05649561

 MMsINC code: MMs03335623
Type: Ionized
Formula: C15H21N2O3+
SMILES:   OC12C(CCCC1)C([NH2+]CC2)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C15H20N2O3/c18-15-8-2-1-3-13(15)14(16-10-9-15)11-4-6-12(7-5-11)17(19)20/h4-7,13-14,16,18H,1-3,8-10H2/p+1/t13-,14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.3298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.344 g/mol  logS: -3.38499  SlogP: 1.6198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159126  Sterimol/B1: 2.38872  Sterimol/B2: 4.59024  Sterimol/B3: 4.79743
  Sterimol/B4: 5.22497  Sterimol/L: 13.6584 
 
 Surface and Volume Properties
  Accessible surface: 477.604  Positive charged surface: 310.212  Negative charged surface: 167.391  Volume: 266.25
  Hydrophobic surface: 329.249  Hydrophilic surface: 148.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03335622
PUBCHEM-ZINC05649561