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PUBCHEM-ZINC03653334

 MMsINC code: MMs03034774
Type: Neutral
Formula: C13H14N2O6
SMILES:   O1C(CO)C(O)CC1N1C=C(c2occc2)C(=O)NC1=O
InChI:   InChI=1/C13H14N2O6/c16-6-10-8(17)4-11(21-10)15-5-7(9-2-1-3-20-9)12(18)14-13(15)19/h1-3,5,8,10-11,16-17H,4,6H2,(H,14,18,19)/t8-,10+,11-/m1/s1

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Potential Energy
Epot(MMFF94)=41.4387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.263 g/mol  logS: -1.80502  SlogP: -0.3595  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106519  Sterimol/B1: 2.59023  Sterimol/B2: 3.79993  Sterimol/B3: 3.87666
  Sterimol/B4: 4.59722  Sterimol/L: 15.0687 
 
 Surface and Volume Properties
  Accessible surface: 501.517  Positive charged surface: 309.125  Negative charged surface: 192.392  Volume: 251.125
  Hydrophobic surface: 283.006  Hydrophilic surface: 218.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.