PUBCHEM-ZINC03874386

MMsINC code: MMs03082342

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=87.3852 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: 0.165535
• Sterimol/B1: 4.07065
• Sterimol/B2: 4.98039
• Sterimol/B3: 5.38496
• Sterimol/B4: 5.74536
• Sterimol/L: 15.1865

Surface and Volume Properties

• Accessible surface: 608.093
• Positive charged surface: 371.853
• Negative charged surface: 236.24
• Volume: 325.25
• Hydrophobic surface: 356.274
• Hydrophilic surface: 251.819

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