PUBCHEM-ZINC05167364

MMsINC code: MMs03219597

• Type: Neutral
• Formula: C₁₁H₁₇NO₈
• SMILES: O1C2(OC(C(NC(=O)C)C(O)C2)C1C(O)CO)C(O)=O
• InChI: InChI=1/C11H17NO8/c1-4(14)12-7-5(15)2-11(10(17)18)19-8(6(16)3-13)9(7)20-11/h5-9,13,15-16H,2-3H2,1H3,(H,12,14)(H,17,18)/t5-,6+,7+,8+,9-,11-/m0/s1

Potential Energy
Epot(MMFF94)=191.103 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 291.256 g/mol
• logS: 0.00062
• SlogP: -2.8262
• Reactive groups: 0

Topological Properties

• Globularity: 0.258869
• Sterimol/B1: 3.2929
• Sterimol/B2: 4.08247
• Sterimol/B3: 4.10069
• Sterimol/B4: 5.62276
• Sterimol/L: 13.1774

Surface and Volume Properties

• Accessible surface: 458.088
• Positive charged surface: 308.194
• Negative charged surface: 149.895
• Volume: 234.875
• Hydrophobic surface: 187.23
• Hydrophilic surface: 270.858

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 8
• 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: 0
• Oprea's lead like rule: 1