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ASINEX-ZINC00134954

 MMsINC code: MMs00080915
Type: Neutral
Formula: C18H17NO3
SMILES:   OC1(c2c(N(CC)C1=O)cccc2)CC(=O)c1ccccc1
InChI:   InChI=1/C18H17NO3/c1-2-19-15-11-7-6-10-14(15)18(22,17(19)21)12-16(20)13-8-4-3-5-9-13/h3-11,22H,2,12H2,1H3/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=79.7609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.338 g/mol  logS: -3.70922  SlogP: 2.8252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119045  Sterimol/B1: 2.38957  Sterimol/B2: 2.40453  Sterimol/B3: 5.60929
  Sterimol/B4: 8.20618  Sterimol/L: 14.6967 
 
 Surface and Volume Properties
  Accessible surface: 528.665  Positive charged surface: 307.379  Negative charged surface: 221.286  Volume: 288.5
  Hydrophobic surface: 435.882  Hydrophilic surface: 92.783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.