PUBCHEM-ZINC06905417

MMsINC code: MMs03896105

• 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)=107.834 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: 0.0898411
• Sterimol/B1: 2.46842
• Sterimol/B2: 2.47932
• Sterimol/B3: 5.51272
• Sterimol/B4: 8.0789
• Sterimol/L: 16.2491

Surface and Volume Properties

• Accessible surface: 600.244
• Positive charged surface: 424.732
• Negative charged surface: 175.512
• Volume: 313.75
• Hydrophobic surface: 396.004
• Hydrophilic surface: 204.24

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