PUBCHEM-ZINC06357393

MMsINC code: MMs03683732

• Type: Neutral
• Formula: C₂₄H₄₀N₂O₅
• SMILES: O1CC(NC(=O)C(C\C=C\CCCCC1=O)CC(=O)NC1(CCCC1)CO)C(C)(C)C
• InChI: InChI=1/C24H40N2O5/c1-23(2,3)19-16-31-21(29)12-8-6-4-5-7-11-18(22(30)25-19)15-20(28)26-24(17-27)13-9-10-14-24/h5,7,18-19,27H,4,6,8-17H2,1-3H3,(H,25,30)(H,26,28)/b7-5+/t18-,19-/m1/s1

Potential Energy
Epot(MMFF94)=108.028 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 436.593 g/mol
• logS: -2.99901
• SlogP: 3.0084
• Reactive groups: 0

Topological Properties

• Globularity: 0.0817781
• Sterimol/B1: 2.56107
• Sterimol/B2: 2.84086
• Sterimol/B3: 5.11943
• Sterimol/B4: 11.0577
• Sterimol/L: 17.0694

Surface and Volume Properties

• Accessible surface: 718.839
• Positive charged surface: 530.302
• Negative charged surface: 188.537
• Volume: 444.75
• Hydrophobic surface: 540.233
• Hydrophilic surface: 178.606

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