PUBCHEM-ZINC06251942

MMsINC code: MMs03639342

• Type: Neutral
• Formula: C₁₇H₂₂N₂O₃
• SMILES: OCC(NC(=O)\C=C\c1ccccc1)C(=O)NC1CCCC1
• InChI: InChI=1/C17H22N2O3/c20-12-15(17(22)18-14-8-4-5-9-14)19-16(21)11-10-13-6-2-1-3-7-13/h1-3,6-7,10-11,14-15,20H,4-5,8-9,12H2,(H,18,22)(H,19,21)/b11-10+/t15-/m1/s1

Potential Energy
Epot(MMFF94)=58.5163 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 302.374 g/mol
• logS: -2.96278
• SlogP: 1.2357
• Reactive groups: 0

Topological Properties

• Globularity: 0.0433931
• Sterimol/B1: 3.18911
• Sterimol/B2: 3.95353
• Sterimol/B3: 4.34992
• Sterimol/B4: 4.938
• Sterimol/L: 18.9756

Surface and Volume Properties

• Accessible surface: 591.975
• Positive charged surface: 378.658
• Negative charged surface: 213.317
• Volume: 304
• Hydrophobic surface: 475.951
• Hydrophilic surface: 116.024

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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