NCID-ZINC05179269

MMsINC code: MMs02445679

• Type: Neutral
• Formula: C₁₁H₁₉NO₁₀
• SMILES: OC(C(NC(=O)C)C(O)C(O)C(=O)C(O)=O)C(O)C(O)CO
• InChI: InChI=1/C11H19NO10/c1-3(14)12-5(7(17)6(16)4(15)2-13)8(18)9(19)10(20)11(21)22/h4-9,13,15-19H,2H2,1H3,(H,12,14)(H,21,22)/t4-,5+,6-,7-,8+,9+/m1/s1

Potential Energy
Epot(MMFF94)=114.603 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 325.27 g/mol
• logS: 1.11758
• SlogP: -5.0584
• Reactive groups: 0

Topological Properties

• Globularity: 0.0829558
• Sterimol/B1: 2.04554
• Sterimol/B2: 3.42964
• Sterimol/B3: 3.5328
• Sterimol/B4: 7.85555
• Sterimol/L: 15.4788

Surface and Volume Properties

• Accessible surface: 505.684
• Positive charged surface: 313.59
• Negative charged surface: 192.094
• Volume: 265.875
• Hydrophobic surface: 160.569
• Hydrophilic surface: 345.115

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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