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PUBCHEM-ZINC00277973

 MMsINC code: MMs02649301
Type: Ionized
Formula: C13H20NO+
SMILES:   O1CC[NH+](CC1)CCCc1ccccc1
InChI:   InChI=1/C13H19NO/c1-2-5-13(6-3-1)7-4-8-14-9-11-15-12-10-14/h1-3,5-6H,4,7-12H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.2187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.309 g/mol  logS: -1.78666  SlogP: 0.53427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0874885  Sterimol/B1: 2.74817  Sterimol/B2: 3.68258  Sterimol/B3: 4.06354
  Sterimol/B4: 4.26367  Sterimol/L: 14.6492 
 
 Surface and Volume Properties
  Accessible surface: 466.402  Positive charged surface: 356.544  Negative charged surface: 109.858  Volume: 229.875
  Hydrophobic surface: 426.635  Hydrophilic surface: 39.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02649300
PUBCHEM-ZINC00277973