NCID-ZINC05023032

MMsINC code: MMs02429160

• Type: Neutral
• Formula: C₁₆H₂₂N₂O₆
• SMILES: O1C2C(OC(OC2)c2ccccc2)C(NC(=O)NC)C(O)C1OC
• InChI: InChI=1/C16H22N2O6/c1-17-16(20)18-11-12(19)15(21-2)23-10-8-22-14(24-13(10)11)9-6-4-3-5-7-9/h3-7,10-15,19H,8H2,1-2H3,(H2,17,18,20)/t10-,11-,12-,13-,14+,15+/m0/s1

Potential Energy
Epot(MMFF94)=67.7974 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 338.36 g/mol
• logS: -1.79939
• SlogP: 0.2259
• Reactive groups: 1

Topological Properties

• Globularity: 0.145418
• Sterimol/B1: 2.55707
• Sterimol/B2: 3.77641
• Sterimol/B3: 4.0378
• Sterimol/B4: 9.67197
• Sterimol/L: 14.0852

Surface and Volume Properties

• Accessible surface: 558.174
• Positive charged surface: 430.024
• Negative charged surface: 128.15
• Volume: 308.75
• Hydrophobic surface: 427.439
• Hydrophilic surface: 130.735

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1