CHEMBLOCK-ZINC02571344

MMsINC code: MMs00532996

• Type: Neutral
• Formula: C₁₆H₂₂N₂O₇
• SMILES: O(Cc1ccccc1)C(=O)NC(C(O)C)C(=O)NC(C(OC)=O)CO
• InChI: InChI=1/C16H22N2O7/c1-10(20)13(14(21)17-12(8-19)15(22)24-2)18-16(23)25-9-11-6-4-3-5-7-11/h3-7,10,12-13,19-20H,8-9H2,1-2H3,(H,17,21)(H,18,23)/t10-,12+,13+/m1/s1

Potential Energy
Epot(MMFF94)=64.9144 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 354.359 g/mol
• logS: -2.1107
• SlogP: -0.4213
• Reactive groups: 0

Topological Properties

• Globularity: 0.0407667
• Sterimol/B1: 2.54282
• Sterimol/B2: 2.94097
• Sterimol/B3: 3.88408
• Sterimol/B4: 7.73562
• Sterimol/L: 20.0966

Surface and Volume Properties

• Accessible surface: 643.454
• Positive charged surface: 439.906
• Negative charged surface: 203.548
• Volume: 324.5
• Hydrophobic surface: 431.182
• Hydrophilic surface: 212.272

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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