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PUBCHEM-ZINC03622713

 MMsINC code: MMs03024768
Type: Ionized
Formula: C18H30NO+
SMILES:   O(C(C[NH+]1CCCCC1)c1ccccc1)CCCCC
InChI:   InChI=1/C18H29NO/c1-2-3-10-15-20-18(17-11-6-4-7-12-17)16-19-13-8-5-9-14-19/h4,6-7,11-12,18H,2-3,5,8-10,13-16H2,1H3/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.4393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.444 g/mol  logS: -3.68815  SlogP: 3.0988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147479  Sterimol/B1: 3.51732  Sterimol/B2: 3.69233  Sterimol/B3: 3.9449
  Sterimol/B4: 10.0691  Sterimol/L: 13.9288 
 
 Surface and Volume Properties
  Accessible surface: 596.867  Positive charged surface: 460.488  Negative charged surface: 136.38  Volume: 318.125
  Hydrophobic surface: 556.014  Hydrophilic surface: 40.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03024767
PUBCHEM-ZINC03622713