PUBCHEM-ZINC06145276

MMsINC code: MMs03562502

• Type: Neutral
• Formula: C₁₇H₂₂N₂O₃
• SMILES: O(C(=O)C1CC1C(NC(=O)C1NCCC1)c1ccccc1)C
• InChI: InChI=1/C17H22N2O3/c1-22-17(21)13-10-12(13)15(11-6-3-2-4-7-11)19-16(20)14-8-5-9-18-14/h2-4,6-7,12-15,18H,5,8-10H2,1H3,(H,19,20)/t12-,13-,14+,15-/m1/s1

Potential Energy
Epot(MMFF94)=64.0686 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 302.374 g/mol
• logS: -2.44192
• SlogP: 1.5005
• Reactive groups: 0

Topological Properties

• Globularity: 0.0960416
• Sterimol/B1: 2.64854
• Sterimol/B2: 3.69101
• Sterimol/B3: 4.71055
• Sterimol/B4: 7.33653
• Sterimol/L: 16.8442

Surface and Volume Properties

• Accessible surface: 574.865
• Positive charged surface: 413.936
• Negative charged surface: 160.929
• Volume: 303.125
• Hydrophobic surface: 453.687
• Hydrophilic surface: 121.178

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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