CHEMSTAR-ZINC04011866

MMsINC code: MMs01086162

• Type: Neutral
• Formula: C₁₅H₂₁NO₆
• SMILES: O1C(CO)C(O)C(O)C(NC(=O)C)C1OCc1ccccc1
• InChI: InChI=1/C15H21NO6/c1-9(18)16-12-14(20)13(19)11(7-17)22-15(12)21-8-10-5-3-2-4-6-10/h2-6,11-15,17,19-20H,7-8H2,1H3,(H,16,18)/t11-,12-,13+,14+,15-/m0/s1

Potential Energy
Epot(MMFF94)=86.4609 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 311.334 g/mol
• logS: -1.2456
• SlogP: -0.5867
• Reactive groups: 0

Topological Properties

• Globularity: 0.0984818
• Sterimol/B1: 2.23128
• Sterimol/B2: 3.32734
• Sterimol/B3: 3.66735
• Sterimol/B4: 9.67877
• Sterimol/L: 13.9961

Surface and Volume Properties

• Accessible surface: 549.941
• Positive charged surface: 378.225
• Negative charged surface: 171.715
• Volume: 288.375
• Hydrophobic surface: 378.668
• Hydrophilic surface: 171.273

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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