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ASINEX-ZINC03378498

 MMsINC code: MMs00288642
Type: Ionized
Formula: C10H16NO+
SMILES:   O(C)c1ccc(cc1)C([NH3+])CC
InChI:   InChI=1/C10H15NO/c1-3-10(11)8-4-6-9(12-2)7-5-8/h4-7,10H,3,11H2,1-2H3/p+1/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.9303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.244 g/mol  logS: -1.60477  SlogP: 1.4837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.093167  Sterimol/B1: 2.42798  Sterimol/B2: 2.61168  Sterimol/B3: 4.20568
  Sterimol/B4: 4.54357  Sterimol/L: 13.1907 
 
 Surface and Volume Properties
  Accessible surface: 391.584  Positive charged surface: 302.072  Negative charged surface: 89.5123  Volume: 185.875
  Hydrophobic surface: 303.802  Hydrophilic surface: 87.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00288641
ASINEX-ZINC03378498