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ENAMINE-ZINC04207156

 MMsINC code: MMs01534755
Type: Ionized
Formula: C10H16NO+
SMILES:   O(C)c1ccc(cc1C[NH2+]C)C
InChI:   InChI=1/C10H15NO/c1-8-4-5-10(12-3)9(6-8)7-11-2/h4-6,11H,7H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.2532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.244 g/mol  logS: -1.62529  SlogP: 0.96322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0566989  Sterimol/B1: 2.65303  Sterimol/B2: 2.75126  Sterimol/B3: 3.06043
  Sterimol/B4: 6.20218  Sterimol/L: 11.816 
 
 Surface and Volume Properties
  Accessible surface: 399.902  Positive charged surface: 328.307  Negative charged surface: 71.5943  Volume: 186.5
  Hydrophobic surface: 347.833  Hydrophilic surface: 52.069
 
 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:


MMs01534754
ENAMINE-ZINC04207156