BACHEM-ZINC02391107

MMsINC code: MMs00483077

• Type: Neutral
• Formula: C₁₇H₂₄N₂O₅
• SMILES: OC(=O)C(NC(=O)C(NCC(O)=O)Cc1ccccc1)CC(C)C
• InChI: InChI=1/C17H24N2O5/c1-11(2)8-14(17(23)24)19-16(22)13(18-10-15(20)21)9-12-6-4-3-5-7-12/h3-7,11,13-14,18H,8-10H2,1-2H3,(H,19,22)(H,20,21)(H,23,24)/t13-,14-/m0/s1

Potential Energy
Epot(MMFF94)=81.7719 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 336.388 g/mol
• logS: -2.91052
• SlogP: 0.88737
• Reactive groups: 0

Topological Properties

• Globularity: 0.168471
• Sterimol/B1: 2.10104
• Sterimol/B2: 4.36229
• Sterimol/B3: 6.72613
• Sterimol/B4: 6.78359
• Sterimol/L: 15.1523

Surface and Volume Properties

• Accessible surface: 605.936
• Positive charged surface: 381.978
• Negative charged surface: 223.958
• Volume: 325.125
• Hydrophobic surface: 354.478
• Hydrophilic surface: 251.458

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• 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