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OAKWOOD-ZINC04244776

 MMsINC code: MMs02549483
Type: Neutral
Formula: C11H15NO2
SMILES:   OC(=O)C(Nc1cc(cc(c1)C)C)C
InChI:   InChI=1/C11H15NO2/c1-7-4-8(2)6-10(5-7)12-9(3)11(13)14/h4-6,9,12H,1-3H3,(H,13,14)/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.8439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.246 g/mol  logS: -2.45223  SlogP: 2.18844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0769448  Sterimol/B1: 2.04554  Sterimol/B2: 2.53581  Sterimol/B3: 3.71186
  Sterimol/B4: 7.14082  Sterimol/L: 12.6931 
 
 Surface and Volume Properties
  Accessible surface: 421.816  Positive charged surface: 262.936  Negative charged surface: 158.88  Volume: 200
  Hydrophobic surface: 296.024  Hydrophilic surface: 125.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02549484
OAKWOOD-ZINC04244776