IFLAB-ZINC04305761

MMsINC code: MMs02038570

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=119.385 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: 0.142766
• Sterimol/B1: 2.08554
• Sterimol/B2: 2.81906
• Sterimol/B3: 4.49233
• Sterimol/B4: 10.6267
• Sterimol/L: 13.3564

Surface and Volume Properties

• Accessible surface: 585.149
• Positive charged surface: 433.065
• Negative charged surface: 152.083
• Volume: 314.25
• Hydrophobic surface: 361.441
• Hydrophilic surface: 223.708

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