PUBCHEM-ZINC02983231

MMsINC code: MMs02974247

• Type: Neutral
• Formula: C₁₇H₂₄N₂O₄
• SMILES: OC(=O)C(NC(=O)C(NC(=O)C)Cc1ccccc1)CC(C)C
• InChI: InChI=1/C17H24N2O4/c1-11(2)9-15(17(22)23)19-16(21)14(18-12(3)20)10-13-7-5-4-6-8-13/h4-8,11,14-15H,9-10H2,1-3H3,(H,18,20)(H,19,21)(H,22,23)/t14-,15-/m1/s1

Potential Energy
Epot(MMFF94)=79.7556 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 320.389 g/mol
• logS: -3.32767
• SlogP: 1.34927
• Reactive groups: 0

Topological Properties

• Globularity: 0.144689
• Sterimol/B1: 2.56265
• Sterimol/B2: 5.23547
• Sterimol/B3: 6.0626
• Sterimol/B4: 6.81015
• Sterimol/L: 15.1272

Surface and Volume Properties

• Accessible surface: 587.453
• Positive charged surface: 366.959
• Negative charged surface: 220.494
• Volume: 316.625
• Hydrophobic surface: 406.207
• Hydrophilic surface: 181.246

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