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ASINEX-ZINC00218447

 MMsINC code: MMs00093758
Type: Neutral
Formula: C15H17NO3
SMILES:   Oc1cn(c(C)c1C(OC)=O)-c1cc(C)c(cc1)C
InChI:   InChI=1/C15H17NO3/c1-9-5-6-12(7-10(9)2)16-8-13(17)14(11(16)3)15(18)19-4/h5-8,17H,1-4H3

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Potential Energy
Epot(MMFF94)=81.8217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.305 g/mol  logS: -2.82698  SlogP: 2.89476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461884  Sterimol/B1: 2.65071  Sterimol/B2: 2.85235  Sterimol/B3: 3.54842
  Sterimol/B4: 5.97107  Sterimol/L: 15.2607 
 
 Surface and Volume Properties
  Accessible surface: 509.006  Positive charged surface: 319.387  Negative charged surface: 189.619  Volume: 258.625
  Hydrophobic surface: 400.755  Hydrophilic surface: 108.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.