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ENAMINE-ZINC03492789

 MMsINC code: MMs01472200
Type: Neutral
Formula: C16H18N2O4
SMILES:   O(CC(=O)NCC=C)C(=O)/C(/NC(=O)C)=C/c1ccccc1
InChI:   InChI=1/C16H18N2O4/c1-3-9-17-15(20)11-22-16(21)14(18-12(2)19)10-13-7-5-4-6-8-13/h3-8,10H,1,9,11H2,2H3,(H,17,20)(H,18,19)/b14-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.71 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.33 g/mol  logS: -3.18671  SlogP: 1.009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0830702  Sterimol/B1: 2.3348  Sterimol/B2: 3.50286  Sterimol/B3: 3.77798
  Sterimol/B4: 10.8507  Sterimol/L: 15.224 
 
 Surface and Volume Properties
  Accessible surface: 578.907  Positive charged surface: 352.727  Negative charged surface: 226.18  Volume: 292
  Hydrophobic surface: 401.405  Hydrophilic surface: 177.502
 
 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.