PUBCHEM-ZINC04534029

MMsINC code: MMs03130876

• Type: Neutral
• Formula: C₁₄H₂₅NO₁₁
• SMILES: O1C(CO)C(O)C(O)C(O)C1OCC(O)C(O)C(O)C(NC(=O)C)C=O
• InChI: InChI=1/C14H25NO11/c1-5(18)15-6(2-16)9(20)10(21)7(19)4-25-14-13(24)12(23)11(22)8(3-17)26-14/h2,6-14,17,19-24H,3-4H2,1H3,(H,15,18)/t6-,7+,8-,9+,10+,11+,12+,13+,14-/m0/s1

Potential Energy
Epot(MMFF94)=142.819 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 383.35 g/mol
• logS: 1.29991
• SlogP: -5.4108
• Reactive groups: 1

Topological Properties

• Globularity: 0.103025
• Sterimol/B1: 1.99198
• Sterimol/B2: 3.65757
• Sterimol/B3: 5.50131
• Sterimol/B4: 6.29008
• Sterimol/L: 16.2213

Surface and Volume Properties

• Accessible surface: 621.892
• Positive charged surface: 450.38
• Negative charged surface: 171.512
• Volume: 321.75
• Hydrophobic surface: 281.333
• Hydrophilic surface: 340.559

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0