APOLLO-ZINC04293697

MMsINC code: MMs00058802

• Type: Neutral
• Formula: C₁₂H₂₁NO₉
• SMILES: O1C(C(O)C(O)CO)C(NC(=O)C)C(O)CC1(O)C(OC)=O
• InChI: InChI=1/C12H21NO9/c1-5(15)13-8-6(16)3-12(20,11(19)21-2)22-10(8)9(18)7(17)4-14/h6-10,14,16-18,20H,3-4H2,1-2H3,(H,13,15)/t6-,7-,8-,9-,10-,12+/m1/s1

Potential Energy
Epot(MMFF94)=92.0835 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 323.298 g/mol
• logS: 0.28485
• SlogP: -3.7834
• Reactive groups: 0

Topological Properties

• Globularity: 0.128564
• Sterimol/B1: 2.18178
• Sterimol/B2: 3.31321
• Sterimol/B3: 3.65121
• Sterimol/B4: 9.86044
• Sterimol/L: 14.2411

Surface and Volume Properties

• Accessible surface: 542.471
• Positive charged surface: 396.355
• Negative charged surface: 146.116
• Volume: 275.25
• Hydrophobic surface: 285.076
• Hydrophilic surface: 257.395

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0