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PUBCHEM-ZINC06031542

 MMsINC code: MMs03504111
Type: Ionized
Formula: C16H26NO2+
SMILES:   OC1CC(CC2C13C1([NH+](CCC3)CCC1)C(=O)C2)C
InChI:   InChI=1/C16H25NO2/c1-11-8-12-10-14(19)16-5-3-7-17(16)6-2-4-15(12,16)13(18)9-11/h11-13,18H,2-10H2,1H3/p+1/t11-,12+,13-,15-,16-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.5645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.389 g/mol  logS: -2.33841  SlogP: 0.5639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214106  Sterimol/B1: 3.66446  Sterimol/B2: 3.71659  Sterimol/B3: 4.2885
  Sterimol/B4: 4.86067  Sterimol/L: 12.4403 
 
 Surface and Volume Properties
  Accessible surface: 451.542  Positive charged surface: 363.381  Negative charged surface: 88.161  Volume: 271.25
  Hydrophobic surface: 355.331  Hydrophilic surface: 96.211
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 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:


MMs03504110
PUBCHEM-ZINC06031542