SIAL-ZINC04556506

MMsINC code: MMs03922638

• Type: Neutral
• Formula: C₁₂H₁₉NO₁₀
• SMILES: O1C(OC(C(O)C(N)C=O)C(O)CO)C(O)C(O)C=C1C(O)=O
• InChI: InChI=1/C12H19NO10/c13-4(2-14)8(18)10(6(17)3-15)23-12-9(19)5(16)1-7(22-12)11(20)21/h1-2,4-6,8-10,12,15-19H,3,13H2,(H,20,21)/t4-,5-,6-,8-,9+,10+,12-/m1/s1

Potential Energy
Epot(MMFF94)=117.845 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 337.281 g/mol
• logS: 0.93797
• SlogP: -4.3415
• Reactive groups: 1

Topological Properties

• Globularity: 0.339086
• Sterimol/B1: 4.20355
• Sterimol/B2: 4.80052
• Sterimol/B3: 4.81188
• Sterimol/B4: 4.83788
• Sterimol/L: 12.1411

Surface and Volume Properties

• Accessible surface: 521.85
• Positive charged surface: 369.79
• Negative charged surface: 152.06
• Volume: 275.625
• Hydrophobic surface: 139.751
• Hydrophilic surface: 382.099

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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