ASINEX-ZINC04559906

MMsINC code: MMs00352382

• Type: Neutral
• Formula: C₁₈H₂₅NO₇
• SMILES: O1C2C(OC(OC2)(C)C)C(O)C(NC(=O)C)C1Oc1cc(OC)ccc1
• InChI: InChI=1/C18H25NO7/c1-10(20)19-14-15(21)16-13(9-23-18(2,3)26-16)25-17(14)24-12-7-5-6-11(8-12)22-4/h5-8,13-17,21H,9H2,1-4H3,(H,19,20)/t13-,14+,15-,16+,17+/m1/s1

Potential Energy
Epot(MMFF94)=110.331 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 367.398 g/mol
• logS: -2.77974
• SlogP: 0.816
• Reactive groups: 0

Topological Properties

• Globularity: 0.120558
• Sterimol/B1: 2.32042
• Sterimol/B2: 3.43032
• Sterimol/B3: 5.18466
• Sterimol/B4: 8.26988
• Sterimol/L: 16.208

Surface and Volume Properties

• Accessible surface: 592.424
• Positive charged surface: 422.844
• Negative charged surface: 169.58
• Volume: 339.375
• Hydrophobic surface: 463.952
• Hydrophilic surface: 128.472

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 7
• 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