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ENAMINE-ZINC06852639

 MMsINC code: MMs01706978
Type: Neutral
Formula: C15H16N2O4
SMILES:   o1nc(cc1C(OC(C(=O)N(C)C)c1ccccc1)=O)C
InChI:   InChI=1/C15H16N2O4/c1-10-9-12(21-16-10)15(19)20-13(14(18)17(2)3)11-7-5-4-6-8-11/h4-9,13H,1-3H3/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=83.07 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.303 g/mol  logS: -2.71375  SlogP: 2.06482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0914096  Sterimol/B1: 3.43416  Sterimol/B2: 3.58233  Sterimol/B3: 5.11723
  Sterimol/B4: 5.81954  Sterimol/L: 14.3768 
 
 Surface and Volume Properties
  Accessible surface: 534.423  Positive charged surface: 334.118  Negative charged surface: 200.305  Volume: 270.375
  Hydrophobic surface: 450.805  Hydrophilic surface: 83.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.