BACHEM-ZINC01576102

MMsINC code: MMs00482271

• Type: Neutral
• Formula: C₁₆H₂₂N₂O₅
• SMILES: O(Cc1ccccc1)C(=O)NC(C(CC)C)C(=O)NCC(O)=O
• InChI: InChI=1/C16H22N2O5/c1-3-11(2)14(15(21)17-9-13(19)20)18-16(22)23-10-12-7-5-4-6-8-12/h4-8,11,14H,3,9-10H2,1-2H3,(H,17,21)(H,18,22)(H,19,20)/t11-,14-/m0/s1

Potential Energy
Epot(MMFF94)=55.2031 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 322.361 g/mol
• logS: -3.02221
• SlogP: 1.7947
• Reactive groups: 0

Topological Properties

• Globularity: 0.0759084
• Sterimol/B1: 2.49749
• Sterimol/B2: 3.84159
• Sterimol/B3: 5.3911
• Sterimol/B4: 5.68643
• Sterimol/L: 18.7009

Surface and Volume Properties

• Accessible surface: 590.062
• Positive charged surface: 365.397
• Negative charged surface: 224.665
• Volume: 308
• Hydrophobic surface: 370.966
• Hydrophilic surface: 219.096

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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