PUBCHEM-ZINC04533889

MMsINC code: MMs03130816

• Type: Neutral
• Formula: C₁₄H₂₅NO₁₀
• SMILES: O1C(CO)C(O)C(OC2OC(C)C(O)C(O)C2O)C(NC(=O)C)C1O
• InChI: InChI=1/C14H25NO10/c1-4-8(18)10(20)11(21)14(23-4)25-12-7(15-5(2)17)13(22)24-6(3-16)9(12)19/h4,6-14,16,18-22H,3H2,1-2H3,(H,15,17)/t4-,6-,7+,8+,9+,10+,11+,12-,13-,14+/m1/s1

Potential Energy
Epot(MMFF94)=127.813 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 367.351 g/mol
• logS: 0.6305
• SlogP: -4.2258
• Reactive groups: 0

Topological Properties

• Globularity: 0.168842
• Sterimol/B1: 3.07213
• Sterimol/B2: 3.59276
• Sterimol/B3: 4.30199
• Sterimol/B4: 8.67692
• Sterimol/L: 13.216

Surface and Volume Properties

• Accessible surface: 574.308
• Positive charged surface: 430.097
• Negative charged surface: 144.211
• Volume: 314.625
• Hydrophobic surface: 283.302
• Hydrophilic surface: 291.006

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

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