PUBCHEM-ZINC05411429

MMsINC code: MMs03260467

• Type: Neutral
• Formula: C₁₀H₁₇NO₉
• SMILES: O1C(CO)C(O)C(O)C(O)C1OC(=O)CC(N)C(O)=O
• InChI: InChI=1/C10H17NO9/c11-3(9(17)18)1-5(13)20-10-8(16)7(15)6(14)4(2-12)19-10/h3-4,6-8,10,12,14-16H,1-2,11H2,(H,17,18)/t3-,4+,6+,7-,8+,10-/m0/s1

Potential Energy
Epot(MMFF94)=80.0637 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 295.244 g/mol
• logS: 1.07012
• SlogP: -3.8685
• Reactive groups: 1

Topological Properties

• Globularity: 0.0714534
• Sterimol/B1: 3.11893
• Sterimol/B2: 3.12826
• Sterimol/B3: 3.9085
• Sterimol/B4: 7.27538
• Sterimol/L: 14.7094

Surface and Volume Properties

• Accessible surface: 506.125
• Positive charged surface: 362.385
• Negative charged surface: 143.74
• Volume: 240.375
• Hydrophobic surface: 161.005
• Hydrophilic surface: 345.12

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