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PUBCHEM-ZINC01998653

 MMsINC code: MMs02841055
Type: Ionized
Formula: C18H32NO+
SMILES:   OC(C([NH+](CCCC)CCCC)CC)c1ccccc1
InChI:   InChI=1/C18H31NO/c1-4-7-14-19(15-8-5-2)17(6-3)18(20)16-12-10-9-11-13-16/h9-13,17-18,20H,4-8,14-15H2,1-3H3/p+1/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.46 g/mol  logS: -3.64678  SlogP: 3.0792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.470764  Sterimol/B1: 2.80638  Sterimol/B2: 4.7542  Sterimol/B3: 6.84076
  Sterimol/B4: 7.67696  Sterimol/L: 13.9867 
 
 Surface and Volume Properties
  Accessible surface: 581.081  Positive charged surface: 426.295  Negative charged surface: 154.786  Volume: 328.375
  Hydrophobic surface: 485.041  Hydrophilic surface: 96.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02841054
PUBCHEM-ZINC01998653