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ENAMINE-ZINC03513959

 MMsINC code: MMs01484841
Type: Neutral
Formula: C15H18N2O4
SMILES:   O(C(=O)c1cc(C)c(cc1)C)CC(=O)NC(=O)NCC=C
InChI:   InChI=1/C15H18N2O4/c1-4-7-16-15(20)17-13(18)9-21-14(19)12-6-5-10(2)11(3)8-12/h4-6,8H,1,7,9H2,2-3H3,(H2,16,17,18,20)

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Potential Energy
Epot(MMFF94)=41.5404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.319 g/mol  logS: -3.61178  SlogP: 1.47204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00914978  Sterimol/B1: 2.60971  Sterimol/B2: 2.66553  Sterimol/B3: 2.85773
  Sterimol/B4: 5.6223  Sterimol/L: 20.1855 
 
 Surface and Volume Properties
  Accessible surface: 579.239  Positive charged surface: 353.363  Negative charged surface: 225.876  Volume: 282.375
  Hydrophobic surface: 373.312  Hydrophilic surface: 205.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.