PUBCHEM-ZINC06905397

MMsINC code: MMs03896086

• Type: Neutral
• Formula: C₁₆H₂₁NO₈
• SMILES: O1C(CO)C(O)C(O)C(NC(=O)C)C1Oc1ccc(cc1)C(OC)=O
• InChI: InChI=1/C16H21NO8/c1-8(19)17-12-14(21)13(20)11(7-18)25-16(12)24-10-5-3-9(4-6-10)15(22)23-2/h3-6,11-14,16,18,20-21H,7H2,1-2H3,(H,17,19)/t11-,12+,13+,14-,16-/m0/s1

Potential Energy
Epot(MMFF94)=115.133 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 355.343 g/mol
• logS: -1.56151
• SlogP: -1.2043
• Reactive groups: 0

Topological Properties

• Globularity: 0.078657
• Sterimol/B1: 2.28395
• Sterimol/B2: 2.49748
• Sterimol/B3: 5.09065
• Sterimol/B4: 8.10666
• Sterimol/L: 16.2489

Surface and Volume Properties

• Accessible surface: 599.015
• Positive charged surface: 430.765
• Negative charged surface: 168.25
• Volume: 315.5
• Hydrophobic surface: 403.023
• Hydrophilic surface: 195.992

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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