PUBCHEM-ZINC06416420

MMsINC code: MMs03717505

• Type: Neutral
• Formula: C₂₄H₄₀N₂O₅
• SMILES: O1CC(NC(=O)C(C\C=C\CCCCC1=O)CC(=O)NC(CO)C)CC1CCCCC1
• InChI: InChI=1/C24H40N2O5/c1-18(16-27)25-22(28)15-20-12-8-3-2-4-9-13-23(29)31-17-21(26-24(20)30)14-19-10-6-5-7-11-19/h3,8,18-21,27H,2,4-7,9-17H2,1H3,(H,25,28)(H,26,30)/b8-3+/t18-,20+,21+/m1/s1

Potential Energy
Epot(MMFF94)=67.1048 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 436.593 g/mol
• logS: -4.44082
• SlogP: 3.0084
• Reactive groups: 0

Topological Properties

• Globularity: 0.146902
• Sterimol/B1: 2.19833
• Sterimol/B2: 4.35142
• Sterimol/B3: 4.70489
• Sterimol/B4: 11.9764
• Sterimol/L: 16.7462

Surface and Volume Properties

• Accessible surface: 735.241
• Positive charged surface: 560.064
• Negative charged surface: 175.177
• Volume: 444.25
• Hydrophobic surface: 572.154
• Hydrophilic surface: 163.087

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