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ENAMINE-ZINC02661795

 MMsINC code: MMs01282678
Type: Neutral
Formula: C18H22N2O4
SMILES:   O(CC(=O)NC1CCCC1)C(=O)/C(/NC(=O)C)=C/c1ccccc1
InChI:   InChI=1/C18H22N2O4/c1-13(21)19-16(11-14-7-3-2-4-8-14)18(23)24-12-17(22)20-15-9-5-6-10-15/h2-4,7-8,11,15H,5-6,9-10,12H2,1H3,(H,19,21)(H,20,22)/b16-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.9758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.384 g/mol  logS: -3.6464  SlogP: 1.7656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0760541  Sterimol/B1: 2.27916  Sterimol/B2: 3.64597  Sterimol/B3: 3.73141
  Sterimol/B4: 11.0513  Sterimol/L: 15.1178 
 
 Surface and Volume Properties
  Accessible surface: 611.487  Positive charged surface: 403.251  Negative charged surface: 208.236  Volume: 319.25
  Hydrophobic surface: 501.9  Hydrophilic surface: 109.587
 
 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.