ASINEX-ZINC05043669

MMsINC code: MMs00439820

• Type: Neutral
• Formula: C₁₅H₂₃NO₈
• SMILES: O1C2C(OC1(C)C)C1OC(OC1OC2C(=O)NCCC(O)=O)(C)C
• InChI: InChI=1/C15H23NO8/c1-14(2)21-8-9(22-14)11-13(24-15(3,4)23-11)20-10(8)12(19)16-6-5-7(17)18/h8-11,13H,5-6H2,1-4H3,(H,16,19)(H,17,18)/t8-,9-,10-,11-,13+/m1/s1

Potential Energy
Epot(MMFF94)=108.264 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 345.348 g/mol
• logS: -2.10208
• SlogP: -0.0262
• Reactive groups: 0

Topological Properties

• Globularity: 0.0980954
• Sterimol/B1: 2.35439
• Sterimol/B2: 2.87321
• Sterimol/B3: 5.14777
• Sterimol/B4: 7.53612
• Sterimol/L: 17.0725

Surface and Volume Properties

• Accessible surface: 585.11
• Positive charged surface: 386.26
• Negative charged surface: 198.85
• Volume: 304.875
• Hydrophobic surface: 313.93
• Hydrophilic surface: 271.18

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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