PUBCHEM-ZINC03871316

MMsINC code: MMs03080375

• Type: Neutral
• Formula: C₁₂H₂₂N₂O₈
• SMILES: O1C(C(O)C(O)CN)C(NC(=O)C)C(O)CC1(OC)C(O)=O
• InChI: InChI=1/C12H22N2O8/c1-5(15)14-8-6(16)3-12(21-2,11(19)20)22-10(8)9(18)7(17)4-13/h6-10,16-18H,3-4,13H2,1-2H3,(H,14,15)(H,19,20)/t6-,7+,8-,9+,10-,12+/m0/s1

Potential Energy
Epot(MMFF94)=105.944 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 322.314 g/mol
• logS: 0.4581
• SlogP: -3.2513
• Reactive groups: 0

Topological Properties

• Globularity: 0.221509
• Sterimol/B1: 3.95984
• Sterimol/B2: 4.11155
• Sterimol/B3: 4.30591
• Sterimol/B4: 7.23889
• Sterimol/L: 12.3548

Surface and Volume Properties

• Accessible surface: 522.018
• Positive charged surface: 386.238
• Negative charged surface: 135.78
• Volume: 280.625
• Hydrophobic surface: 250.992
• Hydrophilic surface: 271.026

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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