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PUBCHEM-ZINC03591018

 MMsINC code: MMs03018024
Type: Ionized
Formula: C10H16NO+
SMILES:   Oc1cc(ccc1)C([NH+](C)C)C
InChI:   InChI=1/C10H15NO/c1-8(11(2)3)9-5-4-6-10(12)7-9/h4-8,12H,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)=27.128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.244 g/mol  logS: -1.1972  SlogP: 0.6932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197495  Sterimol/B1: 2.08603  Sterimol/B2: 2.36988  Sterimol/B3: 4.48463
  Sterimol/B4: 5.57094  Sterimol/L: 11.1778 
 
 Surface and Volume Properties
  Accessible surface: 383.008  Positive charged surface: 290.624  Negative charged surface: 92.3838  Volume: 186
  Hydrophobic surface: 271.871  Hydrophilic surface: 111.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03018023
PUBCHEM-ZINC03591018