AURORAFEINCHEMIE-ZINC02152630

MMsINC code: MMs00451733

• Type: Neutral
• Formula: C₁₇H₂₆N₂O₃
• SMILES: OC(=O)C(NC(=O)NC(CCc1ccccc1)C)C(CC)C
• InChI: InChI=1/C17H26N2O3/c1-4-12(2)15(16(20)21)19-17(22)18-13(3)10-11-14-8-6-5-7-9-14/h5-9,12-13,15H,4,10-11H2,1-3H3,(H,20,21)(H2,18,19,22)/t12-,13+,15+/m1/s1

Potential Energy
Epot(MMFF94)=23.7405 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 306.406 g/mol
• logS: -3.20449
• SlogP: 2.80617
• Reactive groups: 1

Topological Properties

• Globularity: 0.0686752
• Sterimol/B1: 2.31348
• Sterimol/B2: 2.69642
• Sterimol/B3: 4.16213
• Sterimol/B4: 8.66731
• Sterimol/L: 15.8312

Surface and Volume Properties

• Accessible surface: 601.44
• Positive charged surface: 382.902
• Negative charged surface: 218.538
• Volume: 319.375
• Hydrophobic surface: 426.026
• Hydrophilic surface: 175.414

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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