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PUBCHEM-ZINC02031861

 MMsINC code: MMs02859038
Type: Neutral
Formula: C18H17NO2
SMILES:   o1nc(-c2ccccc2)c(C(O)(C)c2ccccc2)c1C
InChI:   InChI=1/C18H17NO2/c1-13-16(18(2,20)15-11-7-4-8-12-15)17(19-21-13)14-9-5-3-6-10-14/h3-12,20H,1-2H3/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=130.275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.339 g/mol  logS: -4.60593  SlogP: 4.21732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213388  Sterimol/B1: 3.70842  Sterimol/B2: 4.02674  Sterimol/B3: 4.36643
  Sterimol/B4: 5.3267  Sterimol/L: 12.42 
 
 Surface and Volume Properties
  Accessible surface: 458.056  Positive charged surface: 262.659  Negative charged surface: 195.397  Volume: 273.25
  Hydrophobic surface: 390.429  Hydrophilic surface: 67.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.