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NCID-ZINC01319360

 MMsINC code: MMs02218524
Type: Neutral
Formula: C14H18N2O7
SMILES:   O1C(COC(=O)C)C(OC(=O)C)CC1N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C14H18N2O7/c1-7-5-16(14(20)15-13(7)19)12-4-10(22-9(3)18)11(23-12)6-21-8(2)17/h5,10-12H,4,6H2,1-3H3,(H,15,19,20)/t10-,11+,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.0061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.305 g/mol  logS: -1.52905  SlogP: 0.0518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0709457  Sterimol/B1: 2.72396  Sterimol/B2: 4.17268  Sterimol/B3: 5.47918
  Sterimol/B4: 7.86578  Sterimol/L: 14.2999 
 
 Surface and Volume Properties
  Accessible surface: 577.738  Positive charged surface: 358.797  Negative charged surface: 218.941  Volume: 286.5
  Hydrophobic surface: 376.506  Hydrophilic surface: 201.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.