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ASINEX-ZINC02563295

 MMsINC code: MMs00274837
Type: Ionized
Formula: C11H18NO+
SMILES:   O(C)c1ccc(cc1)CCC([NH3+])C
InChI:   InChI=1/C11H17NO/c1-9(12)3-4-10-5-7-11(13-2)8-6-10/h5-9H,3-4,12H2,1-2H3/p+1/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.3077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.271 g/mol  logS: -1.66624  SlogP: 1.25817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.072112  Sterimol/B1: 2.25064  Sterimol/B2: 3.5201  Sterimol/B3: 3.89393
  Sterimol/B4: 4.4397  Sterimol/L: 14.5836 
 
 Surface and Volume Properties
  Accessible surface: 432.037  Positive charged surface: 334.15  Negative charged surface: 97.887  Volume: 202.75
  Hydrophobic surface: 345.227  Hydrophilic surface: 86.81
 
 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:


MMs00274836
ASINEX-ZINC02563295