PUBCHEM-ZINC04574698

MMsINC code: MMs03136603

• Type: Neutral
• Formula: C₂₄H₃₁N₃O₅
• SMILES: O(Cc1ccccc1)c1ccc(cc1)CC(NC(OC(C)(C)C)=O)C(=O)NC(C(=O)N)C
• InChI: InChI=1/C24H31N3O5/c1-16(21(25)28)26-22(29)20(27-23(30)32-24(2,3)4)14-17-10-12-19(13-11-17)31-15-18-8-6-5-7-9-18/h5-13,16,20H,14-15H2,1-4H3,(H2,25,28)(H,26,29)(H,27,30)/t16-,20+/m0/s1

Potential Energy
Epot(MMFF94)=101.383 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 441.528 g/mol
• logS: -5.24755
• SlogP: 2.95777
• Reactive groups: 0

Topological Properties

• Globularity: 0.0552023
• Sterimol/B1: 2.4764
• Sterimol/B2: 2.4939
• Sterimol/B3: 5.07484
• Sterimol/B4: 10.319
• Sterimol/L: 21.0597

Surface and Volume Properties

• Accessible surface: 797.932
• Positive charged surface: 494.322
• Negative charged surface: 303.61
• Volume: 431.75
• Hydrophobic surface: 560.328
• Hydrophilic surface: 237.604

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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