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ENAMINE-ZINC03705330

 MMsINC code: MMs01526426
Type: Ionized
Formula: C10H16NO+
SMILES:   O(C)c1ccc(cc1C([NH3+])C)C
InChI:   InChI=1/C10H15NO/c1-7-4-5-10(12-3)9(6-7)8(2)11/h4-6,8H,11H2,1-3H3/p+1/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.5493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.244 g/mol  logS: -1.87692  SlogP: 1.40202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0799601  Sterimol/B1: 2.85815  Sterimol/B2: 2.87582  Sterimol/B3: 4.6229
  Sterimol/B4: 5.09316  Sterimol/L: 10.4213 
 
 Surface and Volume Properties
  Accessible surface: 392.107  Positive charged surface: 303.077  Negative charged surface: 89.0307  Volume: 186.25
  Hydrophobic surface: 318.84  Hydrophilic surface: 73.267
 
 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:


MMs01526425
ENAMINE-ZINC03705330