PUBCHEM-ZINC06821419

MMsINC code: MMs03867665

• Type: Neutral
• Formula: C₂₄H₃₀N₂O₆
• SMILES: Oc1ccc(cc1)CC(NC(=O)C(NC(OCc1ccccc1)=O)C(CC)C)C(OC)=O
• InChI: InChI=1/C24H30N2O6/c1-4-16(2)21(26-24(30)32-15-18-8-6-5-7-9-18)22(28)25-20(23(29)31-3)14-17-10-12-19(27)13-11-17/h5-13,16,20-21,27H,4,14-15H2,1-3H3,(H,25,28)(H,26,30)/t16-,20-,21+/m0/s1

Potential Energy
Epot(MMFF94)=93.0688 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 442.512 g/mol
• logS: -4.90196
• SlogP: 3.19997
• Reactive groups: 0

Topological Properties

• Globularity: 0.0802557
• Sterimol/B1: 1.9992
• Sterimol/B2: 3.25479
• Sterimol/B3: 6.5306
• Sterimol/B4: 10.1579
• Sterimol/L: 18.5543

Surface and Volume Properties

• Accessible surface: 756.106
• Positive charged surface: 491.83
• Negative charged surface: 264.276
• Volume: 432.375
• Hydrophobic surface: 573.805
• Hydrophilic surface: 182.301

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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