NCID-ZINC05411537

MMsINC code: MMs02460260

• Type: Neutral
• Formula: C₁₂H₂₃NO₁₁
• SMILES: OC(C(NC(=O)C(O)C(O)C(O)C(O)CO)C=O)C(O)C(O)CO
• InChI: InChI=1/C12H23NO11/c14-1-4(7(19)8(20)5(17)2-15)13-12(24)11(23)10(22)9(21)6(18)3-16/h1,4-11,15-23H,2-3H2,(H,13,24)/t4-,5-,6-,7-,8-,9-,10-,11-/m1/s1

Potential Energy
Epot(MMFF94)=144.645 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 357.312 g/mol
• logS: 2.0272
• SlogP: -6.819
• Reactive groups: 1

Topological Properties

• Globularity: 0.0892397
• Sterimol/B1: 2.88205
• Sterimol/B2: 3.23433
• Sterimol/B3: 3.90665
• Sterimol/B4: 8.57436
• Sterimol/L: 14.1024

Surface and Volume Properties

• Accessible surface: 565.91
• Positive charged surface: 387.022
• Negative charged surface: 178.888
• Volume: 297
• Hydrophobic surface: 168.186
• Hydrophilic surface: 397.724

Pharmacophoric Properties

• Hydrogen bond donors: 10
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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