PUBCHEM-ZINC04760679

MMsINC code: MMs03167127

• Type: Neutral
• Formula: C₁₆H₂₂N₂O₇
• SMILES: O(Cc1ccccc1)C(=O)NC(C(O)C)C(=O)NC(OC)C(OC)=O
• InChI: InChI=1/C16H22N2O7/c1-10(19)12(13(20)18-14(23-2)15(21)24-3)17-16(22)25-9-11-7-5-4-6-8-11/h4-8,10,12,14,19H,9H2,1-3H3,(H,17,22)(H,18,20)/t10-,12+,14+/m0/s1

Potential Energy
Epot(MMFF94)=71.9884 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 354.359 g/mol
• logS: -2.33661
• SlogP: 0.1903
• Reactive groups: 0

Topological Properties

• Globularity: 0.0425071
• Sterimol/B1: 2.52746
• Sterimol/B2: 2.86569
• Sterimol/B3: 3.88218
• Sterimol/B4: 8.74751
• Sterimol/L: 19.3117

Surface and Volume Properties

• Accessible surface: 639.641
• Positive charged surface: 442.186
• Negative charged surface: 197.455
• Volume: 326.125
• Hydrophobic surface: 460.416
• Hydrophilic surface: 179.225

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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