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ENAMINE-ZINC00503542

 MMsINC code: MMs01231869
Type: Tautomer
Formula: C16H22N2O3
SMILES:   O(C)c1c(cccc1OC)C(O)c1n(C)c(nc1)C(C)C
InChI:   InChI=1/C16H22N2O3/c1-10(2)16-17-9-12(18(16)3)14(19)11-7-6-8-13(20-4)15(11)21-5/h6-10,14,19H,1-5H3/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=85.9971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.363 g/mol  logS: -2.07154  SlogP: 3.0971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196109  Sterimol/B1: 2.28067  Sterimol/B2: 2.67762  Sterimol/B3: 5.98351
  Sterimol/B4: 6.12026  Sterimol/L: 14.4703 
 
 Surface and Volume Properties
  Accessible surface: 519.983  Positive charged surface: 392.91  Negative charged surface: 127.073  Volume: 290.625
  Hydrophobic surface: 420.491  Hydrophilic surface: 99.492
 
 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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MMs01231868
ENAMINE-ZINC00503542