PUBCHEM-ZINC03646602

MMsINC code: MMs03033054

• Type: Neutral
• Formula: C₁₃H₂₂N₂O₈
• SMILES: OC(C(NC(=O)C)C(O)CC(=O)C(O)=O)C(NC(=O)C)C(O)C
• InChI: InChI=1/C13H22N2O8/c1-5(16)10(14-6(2)17)12(21)11(15-7(3)18)8(19)4-9(20)13(22)23/h5,8,10-12,16,19,21H,4H2,1-3H3,(H,14,17)(H,15,18)(H,22,23)/t5-,8-,10+,11+,12-/m1/s1

Potential Energy
Epot(MMFF94)=84.5476 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 334.325 g/mol
• logS: 0.1209
• SlogP: -2.8578
• Reactive groups: 0

Topological Properties

• Globularity: 0.176641
• Sterimol/B1: 3.41718
• Sterimol/B2: 3.79726
• Sterimol/B3: 5.33366
• Sterimol/B4: 6.18837
• Sterimol/L: 15.4831

Surface and Volume Properties

• Accessible surface: 549.457
• Positive charged surface: 345.95
• Negative charged surface: 203.507
• Volume: 294.625
• Hydrophobic surface: 258.269
• Hydrophilic surface: 291.188

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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