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PUBCHEM-ZINC04975493

 MMsINC code: MMs03186905
Type: Ionized
Formula: C14H22NO+
SMILES:   OCC1CCCCC1[NH2+]Cc1ccccc1
InChI:   InChI=1/C14H21NO/c16-11-13-8-4-5-9-14(13)15-10-12-6-2-1-3-7-12/h1-3,6-7,13-16H,4-5,8-11H2/p+1/t13-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.1247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.336 g/mol  logS: -2.24415  SlogP: 1.5675  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0928582  Sterimol/B1: 3.00922  Sterimol/B2: 3.84709  Sterimol/B3: 4.60475
  Sterimol/B4: 4.64647  Sterimol/L: 14.2107 
 
 Surface and Volume Properties
  Accessible surface: 470.549  Positive charged surface: 338.043  Negative charged surface: 132.507  Volume: 243.75
  Hydrophobic surface: 410.714  Hydrophilic surface: 59.835
 
 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:


MMs03186904
PUBCHEM-ZINC04975493