CHEMSTAR-ZINC02134024

MMsINC code: MMs01080319

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=80.1455 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: 0.116899
• Sterimol/B1: 2.41064
• Sterimol/B2: 2.64945
• Sterimol/B3: 4.3281
• Sterimol/B4: 8.6338
• Sterimol/L: 14.9083

Surface and Volume Properties

• Accessible surface: 558.844
• Positive charged surface: 371.746
• Negative charged surface: 187.097
• Volume: 304
• Hydrophobic surface: 302.424
• Hydrophilic surface: 256.42

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