PUBCHEM-ZINC06022301

MMsINC code: MMs03497558

• Type: Neutral
• Formula: C₂₅H₃₂N₂O₄
• SMILES: OCC(NC(=O)C(CC=C)CC(=O)NC(Cc1ccccc1)CO)Cc1ccccc1
• InChI: InChI=1/C25H32N2O4/c1-2-9-21(25(31)27-23(18-29)15-20-12-7-4-8-13-20)16-24(30)26-22(17-28)14-19-10-5-3-6-11-19/h2-8,10-13,21-23,28-29H,1,9,14-18H2,(H,26,30)(H,27,31)/t21-,22+,23-/m0/s1

Potential Energy
Epot(MMFF94)=83.0891 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 424.541 g/mol
• logS: -3.83279
• SlogP: 2.00834
• Reactive groups: 0

Topological Properties

• Globularity: 0.196342
• Sterimol/B1: 2.51573
• Sterimol/B2: 4.21407
• Sterimol/B3: 6.91404
• Sterimol/B4: 10.539
• Sterimol/L: 15.6316

Surface and Volume Properties

• Accessible surface: 749.068
• Positive charged surface: 490.797
• Negative charged surface: 258.272
• Volume: 433
• Hydrophobic surface: 574.209
• Hydrophilic surface: 174.859

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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