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PUBCHEM-ZINC02135378

 MMsINC code: MMs02874789
Type: Ionized
Formula: C16H20NO+
SMILES:   OCCCc1ccccc1-c1ccccc1C[NH3+]
InChI:   InChI=1/C16H19NO/c17-12-14-7-2-4-10-16(14)15-9-3-1-6-13(15)8-5-11-18/h1-4,6-7,9-10,18H,5,8,11-12,17H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.2726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.342 g/mol  logS: -3.48605  SlogP: 2.28677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.334887  Sterimol/B1: 2.53614  Sterimol/B2: 3.4715  Sterimol/B3: 4.52441
  Sterimol/B4: 9.34751  Sterimol/L: 11.7398 
 
 Surface and Volume Properties
  Accessible surface: 486.989  Positive charged surface: 348.079  Negative charged surface: 137.985  Volume: 266
  Hydrophobic surface: 372.982  Hydrophilic surface: 114.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs02874788
PUBCHEM-ZINC02135378