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PUBCHEM-ZINC06521433

 MMsINC code: MMs03779821
Type: Neutral
Formula: C19H22N2O8
SMILES:   O1C(CO)C(O)C(O)C1N1C=C(C)C(=O)N(CC(OCc2ccccc2)=O)C1=O
InChI:   InChI=1/C19H22N2O8/c1-11-7-21(18-16(25)15(24)13(9-22)29-18)19(27)20(17(11)26)8-14(23)28-10-12-5-3-2-4-6-12/h2-7,13,15-16,18,22,24-25H,8-10H2,1H3/t13-,15-,16-,18-/m1/s1

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Potential Energy
Epot(MMFF94)=77.9762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.391 g/mol  logS: -1.95868  SlogP: -0.3968  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0670038  Sterimol/B1: 2.02038  Sterimol/B2: 4.74006  Sterimol/B3: 4.85172
  Sterimol/B4: 8.61804  Sterimol/L: 19.3597 
 
 Surface and Volume Properties
  Accessible surface: 683.152  Positive charged surface: 434.659  Negative charged surface: 248.492  Volume: 358.625
  Hydrophobic surface: 432.065  Hydrophilic surface: 251.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.