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NCID-ZINC01557450

 MMsINC code: MMs02220631
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-/m0/s1

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Potential Energy
Epot(MMFF94)=110.992 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: 0.197871  Sterimol/B1: 2.50505  Sterimol/B2: 3.43132  Sterimol/B3: 4.52935
  Sterimol/B4: 8.29668  Sterimol/L: 11.6479 
 
 Surface and Volume Properties
  Accessible surface: 481.726  Positive charged surface: 247.107  Negative charged surface: 234.619  Volume: 275.25
  Hydrophobic surface: 423.462  Hydrophilic surface: 58.264
 
 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.