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PUBCHEM-ZINC02009382

 MMsINC code: MMs02848254
Type: Ionized
Formula: C10H16NO+
SMILES:   OC(C([NH3+])C)c1ccc(cc1)C
InChI:   InChI=1/C10H15NO/c1-7-3-5-9(6-4-7)10(12)8(2)11/h3-6,8,10,12H,11H2,1-2H3/p+1/t8-,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.2706 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: 0.10944  Sterimol/B1: 2.66314  Sterimol/B2: 3.5971  Sterimol/B3: 3.72582
  Sterimol/B4: 4.05916  Sterimol/L: 12.0249 
 
 Surface and Volume Properties
  Accessible surface: 389.372  Positive charged surface: 280.715  Negative charged surface: 108.656  Volume: 184.75
  Hydrophobic surface: 281.963  Hydrophilic surface: 107.409
 
 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:


MMs02848253
PUBCHEM-ZINC02009382