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CHEMBLOCK-ZINC00099537

 MMsINC code: MMs00497544
Type: Neutral
Formula: C15H15NO2
SMILES:   o1nc2c(c1-c1ccccc1)C(=O)CC(C2)(C)C
InChI:   InChI=1/C15H15NO2/c1-15(2)8-11-13(12(17)9-15)14(18-16-11)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3

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Potential Energy
Epot(MMFF94)=73.2939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.29 g/mol  logS: -4.18224  SlogP: 3.49667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0912457  Sterimol/B1: 2.2053  Sterimol/B2: 3.85345  Sterimol/B3: 4.21999
  Sterimol/B4: 4.89314  Sterimol/L: 13.8687 
 
 Surface and Volume Properties
  Accessible surface: 446.467  Positive charged surface: 262.212  Negative charged surface: 184.255  Volume: 235.875
  Hydrophobic surface: 360.131  Hydrophilic surface: 86.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.