NCID-ZINC05179271

MMsINC code: MMs02445681

• 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)=112.088 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: 0.131931
• Sterimol/B1: 2.23264
• Sterimol/B2: 3.32313
• Sterimol/B3: 4.1739
• Sterimol/B4: 7.7411
• Sterimol/L: 15.4916

Surface and Volume Properties

• Accessible surface: 512.831
• Positive charged surface: 322.973
• Negative charged surface: 189.857
• Volume: 265.75
• Hydrophobic surface: 174.848
• Hydrophilic surface: 337.983

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