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ASINEX-ZINC06681874

 MMsINC code: MMs00445347
Type: Ionized
Formula: C11H18NO2+
SMILES:   O(CCC[NH2+]C)c1ccc(OC)cc1
InChI:   InChI=1/C11H17NO2/c1-12-8-3-9-14-11-6-4-10(13-2)5-7-11/h4-7,12H,3,8-9H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.0102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.27 g/mol  logS: -1.42996  SlogP: 0.6573  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0172489  Sterimol/B1: 2.38864  Sterimol/B2: 2.39056  Sterimol/B3: 2.53725
  Sterimol/B4: 5.06144  Sterimol/L: 16.93 
 
 Surface and Volume Properties
  Accessible surface: 465.744  Positive charged surface: 382.861  Negative charged surface: 82.8823  Volume: 212.75
  Hydrophobic surface: 387.721  Hydrophilic surface: 78.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00445346
ASINEX-ZINC06681874