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ENAMINE-ZINC04218301

 MMsINC code: MMs01535227
Type: Ionized
Formula: C10H16NO+
SMILES:   O(Cc1ccccc1)CCC[NH3+]
InChI:   InChI=1/C10H15NO/c11-7-4-8-12-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9,11H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.2836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.244 g/mol  logS: -1.36982  SlogP: 1.1016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0817285  Sterimol/B1: 2.097  Sterimol/B2: 3.63057  Sterimol/B3: 3.66853
  Sterimol/B4: 4.19796  Sterimol/L: 14.2208 
 
 Surface and Volume Properties
  Accessible surface: 423.781  Positive charged surface: 319.874  Negative charged surface: 103.907  Volume: 184.875
  Hydrophobic surface: 331.518  Hydrophilic surface: 92.263
 
 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:


MMs01535226
ENAMINE-ZINC04218301