PUBCHEM-ZINC05426338

MMsINC code: MMs03266995

• Type: Neutral
• Formula: C₁₄H₂₅NO₉
• SMILES: OC1C(O)C(O)(CC(NC2C=C(CO)C(O)C(O)C2O)C1O)CO
• InChI: InChI=1/C14H25NO9/c16-3-5-1-6(9(19)11(21)8(5)18)15-7-2-14(24,4-17)13(23)12(22)10(7)20/h1,6-13,15-24H,2-4H2/t6-,7+,8+,9-,10+,11+,12+,13+,14-/m1/s1

Potential Energy
Epot(MMFF94)=126.621 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 351.352 g/mol
• logS: 1.45052
• SlogP: -5.462
• Reactive groups: 0

Topological Properties

• Globularity: 0.105157
• Sterimol/B1: 2.7596
• Sterimol/B2: 4.57662
• Sterimol/B3: 4.90771
• Sterimol/B4: 5.01234
• Sterimol/L: 14.2557

Surface and Volume Properties

• Accessible surface: 554.766
• Positive charged surface: 437.537
• Negative charged surface: 117.229
• Volume: 302.625
• Hydrophobic surface: 191.476
• Hydrophilic surface: 363.29

Pharmacophoric Properties

• Hydrogen bond donors: 10
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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