PUBCHEM-ZINC01074244

MMsINC code: MMs02764605

• Type: Neutral
• Formula: C₁₆H₂₁NO₈
• SMILES: O1C(CO)C(O)C(O)C(NC(=O)C)C1Oc1ccc(cc1OC)C=O
• InChI: InChI=1/C16H21NO8/c1-8(20)17-13-15(22)14(21)12(7-19)25-16(13)24-10-4-3-9(6-18)5-11(10)23-2/h3-6,12-16,19,21-22H,7H2,1-2H3,(H,17,20)/t12-,13+,14-,15-,16-/m1/s1

Potential Energy
Epot(MMFF94)=121.496 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 355.343 g/mol
• logS: -1.23627
• SlogP: -1.1698
• Reactive groups: 1

Topological Properties

• Globularity: 0.115546
• Sterimol/B1: 2.31194
• Sterimol/B2: 2.41624
• Sterimol/B3: 5.01797
• Sterimol/B4: 9.23378
• Sterimol/L: 13.9715

Surface and Volume Properties

• Accessible surface: 579.036
• Positive charged surface: 425.033
• Negative charged surface: 154.002
• Volume: 312.875
• Hydrophobic surface: 357.218
• Hydrophilic surface: 221.818

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 8
• 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