ASINEX-ZINC04817631

MMsINC code: MMs00373857

• Type: Neutral
• Formula: C₁₅H₂₃NO₈
• SMILES: O1C2C(OC1(C)C)C1OC(OC1OC2C(=O)NC(C(O)=O)C)(C)C
• InChI: InChI=1/C15H23NO8/c1-6(12(18)19)16-11(17)9-7-8(22-14(2,3)21-7)10-13(20-9)24-15(4,5)23-10/h6-10,13H,1-5H3,(H,16,17)(H,18,19)/t6-,7-,8-,9-,10+,13-/m0/s1

Potential Energy
Epot(MMFF94)=91.0685 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 345.348 g/mol
• logS: -2.54737
• SlogP: -0.0278
• Reactive groups: 0

Topological Properties

• Globularity: 0.0943363
• Sterimol/B1: 2.26324
• Sterimol/B2: 3.03988
• Sterimol/B3: 4.29791
• Sterimol/B4: 8.67089
• Sterimol/L: 15.8346

Surface and Volume Properties

• Accessible surface: 576.942
• Positive charged surface: 374.687
• Negative charged surface: 202.255
• Volume: 305.375
• Hydrophobic surface: 302.283
• Hydrophilic surface: 274.659

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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: 0
• Oprea's lead like rule: 1