PUBCHEM-ZINC06615447

MMsINC code: MMs03820663

• Type: Neutral
• Formula: C₂₄H₄₀N₂O₅
• SMILES: O(C(=O)CCC=C)CC(NC(=O)C(CC=C)CC(=O)NC1(CCCC1)CO)C(C)(C)C
• InChI: InChI=1/C24H40N2O5/c1-6-8-12-21(29)31-16-19(23(3,4)5)25-22(30)18(11-7-2)15-20(28)26-24(17-27)13-9-10-14-24/h6-7,18-19,27H,1-2,8-17H2,3-5H3,(H,25,30)(H,26,28)/t18-,19+/m1/s1

Potential Energy
Epot(MMFF94)=98.5491 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 436.593 g/mol
• logS: -3.56017
• SlogP: 3.0304
• Reactive groups: 1

Topological Properties

• Globularity: 0.0842624
• Sterimol/B1: 4.13618
• Sterimol/B2: 4.16163
• Sterimol/B3: 4.89277
• Sterimol/B4: 8.10956
• Sterimol/L: 19.6352

Surface and Volume Properties

• Accessible surface: 788.694
• Positive charged surface: 552.094
• Negative charged surface: 236.6
• Volume: 453.25
• Hydrophobic surface: 540.166
• Hydrophilic surface: 248.528

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