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ASINEX-ZINC04520796

 MMsINC code: MMs00348465
Type: Ionized
Formula: C10H16NO+
SMILES:   O(C)c1cc(ccc1)CCC[NH3+]
InChI:   InChI=1/C10H15NO/c1-12-10-6-2-4-9(8-10)5-3-7-11/h2,4,6,8H,3,5,7,11H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.7023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.244 g/mol  logS: -1.33903  SlogP: 0.86967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0646656  Sterimol/B1: 2.47794  Sterimol/B2: 2.78026  Sterimol/B3: 3.46792
  Sterimol/B4: 5.86272  Sterimol/L: 13.1497 
 
 Surface and Volume Properties
  Accessible surface: 410.514  Positive charged surface: 331.229  Negative charged surface: 79.285  Volume: 184.125
  Hydrophobic surface: 319.308  Hydrophilic surface: 91.206
 
 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:


MMs00348464
ASINEX-ZINC04520796