PUBCHEM-ZINC05159550

MMsINC code: MMs03215364

• Type: Neutral
• Formula: C₁₄H₁₆N₂O₈
• SMILES: OC(=O)C1(CC(NC1c1c([O-])c([nH+]cc1CO)C)C(O)=O)C(O)=O
• InChI: InChI=1/C14H16N2O8/c1-5-9(18)8(6(4-17)3-15-5)10-14(12(21)22,13(23)24)2-7(16-10)11(19)20/h3,7,10,16-18H,2,4H2,1H3,(H,19,20)(H,21,22)(H,23,24)/t7-,10-/m1/s1

Potential Energy
Epot(MMFF94)=81.7643 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 340.288 g/mol
• logS: 0.20507
• SlogP: -0.54968
• Reactive groups: 0

Topological Properties

• Globularity: 0.24095
• Sterimol/B1: 2.09964
• Sterimol/B2: 3.80918
• Sterimol/B3: 4.13807
• Sterimol/B4: 8.32963
• Sterimol/L: 12.2271

Surface and Volume Properties

• Accessible surface: 501.222
• Positive charged surface: 337.877
• Negative charged surface: 163.344
• Volume: 275.75
• Hydrophobic surface: 161.542
• Hydrophilic surface: 339.68

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• Acid groups: 1
• Basic groups: 1
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0