CHEMBLOCK-ZINC04017006

MMsINC code: MMs00541600

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=66.6966 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: 0.03568
• Sterimol/B1: 2.51806
• Sterimol/B2: 3.09632
• Sterimol/B3: 3.66028
• Sterimol/B4: 7.92401
• Sterimol/L: 20.0663

Surface and Volume Properties

• Accessible surface: 641.274
• Positive charged surface: 437.039
• Negative charged surface: 204.235
• Volume: 321.625
• Hydrophobic surface: 431.733
• Hydrophilic surface: 209.541

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