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PUBCHEM-ZINC01998667

 MMsINC code: MMs02841083
Type: Ionized
Formula: C10H16NO+
SMILES:   OC(C([NH3+])C)c1cc(ccc1)C
InChI:   InChI=1/C10H15NO/c1-7-4-3-5-9(6-7)10(12)8(2)11/h3-6,8,10,12H,11H2,1-2H3/p+1/t8-,10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.9016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.244 g/mol  logS: -1.624  SlogP: 0.75432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160182  Sterimol/B1: 2.49034  Sterimol/B2: 3.45427  Sterimol/B3: 3.67938
  Sterimol/B4: 5.7434  Sterimol/L: 11.6021 
 
 Surface and Volume Properties
  Accessible surface: 391.782  Positive charged surface: 279.64  Negative charged surface: 112.142  Volume: 184.375
  Hydrophobic surface: 275.682  Hydrophilic surface: 116.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02841082
PUBCHEM-ZINC01998667