MAYBRIDGE-ZINC02144206

MMsINC code: MMs02158379

• Type: Neutral
• Formula: C₁₆H₂₄N₂O₃
• SMILES: OC(=O)C(NC(=O)NCCCCCC)Cc1ccccc1
• InChI: InChI=1/C16H24N2O3/c1-2-3-4-8-11-17-16(21)18-14(15(19)20)12-13-9-6-5-7-10-13/h5-7,9-10,14H,2-4,8,11-12H2,1H3,(H,19,20)(H2,17,18,21)/t14-/m0/s1

Potential Energy
Epot(MMFF94)=11.7138 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 292.379 g/mol
• logS: -3.50418
• SlogP: 2.56177
• Reactive groups: 1

Topological Properties

• Globularity: 0.0464551
• Sterimol/B1: 3.1778
• Sterimol/B2: 3.74962
• Sterimol/B3: 5.22604
• Sterimol/B4: 6.59988
• Sterimol/L: 17.1341

Surface and Volume Properties

• Accessible surface: 595.818
• Positive charged surface: 404.357
• Negative charged surface: 191.462
• Volume: 302.75
• Hydrophobic surface: 436.893
• Hydrophilic surface: 158.925

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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