PUBCHEM-ZINC04096101

MMsINC code: MMs03089728

• Type: Neutral
• Formula: C₁₀H₁₈N₂O₈
• SMILES: O1C(CO)C(O)C(O)C(O)C1NC(=O)CC(N)C(O)=O
• InChI: InChI=1/C10H18N2O8/c11-3(10(18)19)1-5(14)12-9-8(17)7(16)6(15)4(2-13)20-9/h3-4,6-9,13,15-17H,1-2,11H2,(H,12,14)(H,18,19)/t3-,4+,6+,7-,8+,9+/m0/s1

Potential Energy
Epot(MMFF94)=71.4652 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 294.26 g/mol
• logS: 1.30572
• SlogP: -4.2955
• Reactive groups: 0

Topological Properties

• Globularity: 0.0678156
• Sterimol/B1: 2.88452
• Sterimol/B2: 3.24074
• Sterimol/B3: 3.683
• Sterimol/B4: 7.07241
• Sterimol/L: 14.8025

Surface and Volume Properties

• Accessible surface: 513.258
• Positive charged surface: 363.381
• Negative charged surface: 149.877
• Volume: 242.75
• Hydrophobic surface: 150.24
• Hydrophilic surface: 363.018

Pharmacophoric Properties

• Hydrogen bond donors: 8
• 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