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ASINEX-ZINC04299010

 MMsINC code: MMs00323448
Type: Ionized
Formula: C10H16NO2+
SMILES:   O(CCC[NH3+])c1ccc(OC)cc1
InChI:   InChI=1/C10H15NO2/c1-12-9-3-5-10(6-4-9)13-8-2-7-11/h3-6H,2,7-8,11H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.6076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.243 g/mol  logS: -1.35438  SlogP: 0.706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0186626  Sterimol/B1: 2.3622  Sterimol/B2: 2.38722  Sterimol/B3: 2.39191
  Sterimol/B4: 5.13155  Sterimol/L: 15.4446 
 
 Surface and Volume Properties
  Accessible surface: 432.987  Positive charged surface: 348.054  Negative charged surface: 84.9329  Volume: 194.5
  Hydrophobic surface: 336.596  Hydrophilic surface: 96.391
 
 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:


MMs00323447
ASINEX-ZINC04299010