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ENAMINE-ZINC03513950

 MMsINC code: MMs01484834
Type: Neutral
Formula: C14H16N2O4
SMILES:   O(C(=O)c1cc(ccc1)C)CC(=O)NC(=O)NCC=C
InChI:   InChI=1/C14H16N2O4/c1-3-7-15-14(19)16-12(17)9-20-13(18)11-6-4-5-10(2)8-11/h3-6,8H,1,7,9H2,2H3,(H2,15,16,17,19)

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Potential Energy
Epot(MMFF94)=31.4417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.292 g/mol  logS: -3.13786  SlogP: 1.16362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00908968  Sterimol/B1: 2.75598  Sterimol/B2: 2.76441  Sterimol/B3: 2.96406
  Sterimol/B4: 5.38413  Sterimol/L: 20.1202 
 
 Surface and Volume Properties
  Accessible surface: 559.157  Positive charged surface: 338.088  Negative charged surface: 221.069  Volume: 264.375
  Hydrophobic surface: 350.174  Hydrophilic surface: 208.983
 
 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.