PUBCHEM-ZINC06647356

MMsINC code: MMs03834278

• Type: Neutral
• Formula: C₁₇H₂₄N₂O₄
• SMILES: O(C)c1cc(ccc1)C(=O)NC(C(=O)NC1CCCCC1)CO
• InChI: InChI=1/C17H24N2O4/c1-23-14-9-5-6-12(10-14)16(21)19-15(11-20)17(22)18-13-7-3-2-4-8-13/h5-6,9-10,13,15,20H,2-4,7-8,11H2,1H3,(H,18,22)(H,19,21)/t15-/m1/s1

Potential Energy
Epot(MMFF94)=65.0376 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 320.389 g/mol
• logS: -3.02256
• SlogP: 1.2348
• Reactive groups: 0

Topological Properties

• Globularity: 0.0493587
• Sterimol/B1: 3.15629
• Sterimol/B2: 4.06097
• Sterimol/B3: 4.48285
• Sterimol/B4: 5.00074
• Sterimol/L: 19.466

Surface and Volume Properties

• Accessible surface: 596.927
• Positive charged surface: 438.587
• Negative charged surface: 158.341
• Volume: 313.375
• Hydrophobic surface: 476.111
• Hydrophilic surface: 120.816

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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