OTAVA-ZINC05014641

MMsINC code: MMs02587229

• Type: Neutral
• Formula: C₁₇H₂₅NO₈
• SMILES: O1C(CO)C(O)C(O)C(NC(=O)C)C1OCc1cc(OC)c(OC)cc1
• InChI: InChI=1/C17H25NO8/c1-9(20)18-14-16(22)15(21)13(7-19)26-17(14)25-8-10-4-5-11(23-2)12(6-10)24-3/h4-6,13-17,19,21-22H,7-8H2,1-3H3,(H,18,20)/t13-,14+,15+,16+,17-/m0/s1

Potential Energy
Epot(MMFF94)=116.415 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 371.386 g/mol
• logS: -1.34636
• SlogP: -0.5695
• Reactive groups: 0

Topological Properties

• Globularity: 0.212509
• Sterimol/B1: 2.47207
• Sterimol/B2: 2.78985
• Sterimol/B3: 6.78255
• Sterimol/B4: 9.33353
• Sterimol/L: 15.6542

Surface and Volume Properties

• Accessible surface: 650.959
• Positive charged surface: 501.48
• Negative charged surface: 149.479
• Volume: 337.625
• Hydrophobic surface: 462.191
• Hydrophilic surface: 188.768

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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