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PUBCHEM-ZINC05551732

 MMsINC code: MMs03304876
Type: Ionized
Formula: C18H32NO+
SMILES:   OC(CCC[NH+](CCCC)CCCC)c1ccccc1
InChI:   InChI=1/C18H31NO/c1-3-5-14-19(15-6-4-2)16-10-13-18(20)17-11-8-7-9-12-17/h7-9,11-12,18,20H,3-6,10,13-16H2,1-2H3/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.1837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.46 g/mol  logS: -3.52134  SlogP: 3.0808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575675  Sterimol/B1: 2.49363  Sterimol/B2: 3.18858  Sterimol/B3: 4.07234
  Sterimol/B4: 10.6786  Sterimol/L: 16.7713 
 
 Surface and Volume Properties
  Accessible surface: 633.312  Positive charged surface: 471.793  Negative charged surface: 161.52  Volume: 329.125
  Hydrophobic surface: 540.451  Hydrophilic surface: 92.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03304875
PUBCHEM-ZINC05551732