NCID-ZINC06005270

MMsINC code: MMs02515790

• Type: Neutral
• Formula: C₂₄H₃₆N₂O₆
• SMILES: O(C(C)(C)C)c1ccc(cc1)CC(NC(OC(C)(C)C)=O)C(=O)NC1CC(CC1)C(O)=O
• InChI: InChI=1/C24H36N2O6/c1-23(2,3)31-18-11-7-15(8-12-18)13-19(26-22(30)32-24(4,5)6)20(27)25-17-10-9-16(14-17)21(28)29/h7-8,11-12,16-17,19H,9-10,13-14H2,1-6H3,(H,25,27)(H,26,30)(H,28,29)/t16-,17-,19-/m0/s1

Potential Energy
Epot(MMFF94)=163.175 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 448.56 g/mol
• logS: -4.36198
• SlogP: 3.66917
• Reactive groups: 0

Topological Properties

• Globularity: 0.0570263
• Sterimol/B1: 2.35823
• Sterimol/B2: 3.28263
• Sterimol/B3: 5.03978
• Sterimol/B4: 11.1941
• Sterimol/L: 19.4543

Surface and Volume Properties

• Accessible surface: 768.449
• Positive charged surface: 524.778
• Negative charged surface: 243.671
• Volume: 440.5
• Hydrophobic surface: 513.414
• Hydrophilic surface: 255.035

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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