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ASINEX-ZINC00255282

 MMsINC code: MMs00100475
Type: Neutral
Formula: C15H20N2O3
SMILES:   O(C)c1c(cccc1OC)C(O)c1n(C)c(nc1)CC
InChI:   InChI=1/C15H20N2O3/c1-5-13-16-9-11(17(13)2)14(18)10-7-6-8-12(19-3)15(10)20-4/h6-9,14,18H,5H2,1-4H3/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=82.2419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.336 g/mol  logS: -1.86977  SlogP: 2.53607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171675  Sterimol/B1: 2.74067  Sterimol/B2: 4.67125  Sterimol/B3: 5.12883
  Sterimol/B4: 5.42112  Sterimol/L: 14.3602 
 
 Surface and Volume Properties
  Accessible surface: 495.174  Positive charged surface: 380.428  Negative charged surface: 114.747  Volume: 276
  Hydrophobic surface: 406.768  Hydrophilic surface: 88.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.