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PUBCHEM-ZINC04098574

 MMsINC code: MMs03091088
Type: Ionized
Formula: C18H36NO2+
SMILES:   OC1CCC([NH2+]C1C)CCCCCCCCCCC(=O)C
InChI:   InChI=1/C18H35NO2/c1-15(20)11-9-7-5-3-4-6-8-10-12-17-13-14-18(21)16(2)19-17/h16-19,21H,3-14H2,1-2H3/p+1/t16-,17+,18-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.2405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.491 g/mol  logS: -3.9274  SlogP: 2.9516  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0186825  Sterimol/B1: 2.12022  Sterimol/B2: 3.08995  Sterimol/B3: 3.28014
  Sterimol/B4: 6.74194  Sterimol/L: 22.7344 
 
 Surface and Volume Properties
  Accessible surface: 671.307  Positive charged surface: 543.898  Negative charged surface: 127.409  Volume: 341.625
  Hydrophobic surface: 560.444  Hydrophilic surface: 110.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03091087
PUBCHEM-ZINC04098574