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NCID-ZINC05851094

 MMsINC code: MMs02507899
Type: Neutral
Formula: C18H16N2O6
SMILES:   O1C(CO)C(O)CC1N1C=C(C#CC(=O)c2ccccc2)C(=O)NC1=O
InChI:   InChI=1/C18H16N2O6/c21-10-15-14(23)8-16(26-15)20-9-12(17(24)19-18(20)25)6-7-13(22)11-4-2-1-3-5-11/h1-5,9,14-16,21,23H,8,10H2,(H,19,24,25)/t14-,15+,16+/m1/s1

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Potential Energy
Epot(MMFF94)=52.5986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.334 g/mol  logS: -3.31304  SlogP: -0.223392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0196986  Sterimol/B1: 2.92181  Sterimol/B2: 3.38739  Sterimol/B3: 5.32319
  Sterimol/B4: 5.80196  Sterimol/L: 18.1813 
 
 Surface and Volume Properties
  Accessible surface: 608.724  Positive charged surface: 345.687  Negative charged surface: 263.037  Volume: 314.375
  Hydrophobic surface: 359.335  Hydrophilic surface: 249.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.