NCID-ZINC05924273

MMsINC code: MMs02511809

• Type: Neutral
• Formula: C₂₄H₃₆N₂O₅
• SMILES: O(C(C)(C)C)C(=O)NC(C(O)C1CC1CN1CCCC1C(OC)=O)Cc1ccccc1
• InChI: InChI=1/C24H36N2O5/c1-24(2,3)31-23(29)25-19(13-16-9-6-5-7-10-16)21(27)18-14-17(18)15-26-12-8-11-20(26)22(28)30-4/h5-7,9-10,17-21,27H,8,11-15H2,1-4H3,(H,25,29)/t17-,18+,19-,20-,21+/m0/s1

Potential Energy
Epot(MMFF94)=118.374 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 432.561 g/mol
• logS: -3.8101
• SlogP: 2.75677
• Reactive groups: 0

Topological Properties

• Globularity: 0.0698221
• Sterimol/B1: 2.09485
• Sterimol/B2: 4.00385
• Sterimol/B3: 6.25852
• Sterimol/B4: 6.67673
• Sterimol/L: 20.0735

Surface and Volume Properties

• Accessible surface: 746.841
• Positive charged surface: 547.856
• Negative charged surface: 198.985
• Volume: 435.625
• Hydrophobic surface: 590.801
• Hydrophilic surface: 156.04

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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