PUBCHEM-ZINC05997953

MMsINC code: MMs03481984

• Type: Neutral
• Formula: C₁₀H₁₉NO₈
• SMILES: O1C(N)(C(O)C(O)C(O)=O)C(O)CC(O)C1COC
• InChI: InChI=1/C10H19NO8/c1-18-3-5-4(12)2-6(13)10(11,19-5)8(15)7(14)9(16)17/h4-8,12-15H,2-3,11H2,1H3,(H,16,17)/t4-,5-,6-,7-,8+,10+/m0/s1

Potential Energy
Epot(MMFF94)=127.175 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 281.261 g/mol
• logS: 0.84057
• SlogP: -3.3951
• Reactive groups: 0

Topological Properties

• Globularity: 0.178146
• Sterimol/B1: 2.33937
• Sterimol/B2: 3.49945
• Sterimol/B3: 3.6207
• Sterimol/B4: 8.45936
• Sterimol/L: 12.1973

Surface and Volume Properties

• Accessible surface: 450.407
• Positive charged surface: 352.916
• Negative charged surface: 97.4914
• Volume: 236.25
• Hydrophobic surface: 199.74
• Hydrophilic surface: 250.667

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