PUBCHEM-ZINC06416423

MMsINC code: MMs03717507

• Type: Neutral
• Formula: C₂₄H₄₀N₂O₅
• SMILES: O(C(=O)CCC=C)CC(NC(=O)C(CC=C)CC(=O)NC(CO)C)CC1CCCCC1
• InChI: InChI=1/C24H40N2O5/c1-4-6-13-23(29)31-17-21(14-19-11-8-7-9-12-19)26-24(30)20(10-5-2)15-22(28)25-18(3)16-27/h4-5,18-21,27H,1-2,6-17H2,3H3,(H,25,28)(H,26,30)/t18-,20+,21+/m1/s1

Potential Energy
Epot(MMFF94)=53.4731 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 436.593 g/mol
• logS: -5.00198
• SlogP: 3.0304
• Reactive groups: 1

Topological Properties

• Globularity: 0.1246
• Sterimol/B1: 2.43591
• Sterimol/B2: 6.68324
• Sterimol/B3: 6.74182
• Sterimol/B4: 8.03771
• Sterimol/L: 20.0123

Surface and Volume Properties

• Accessible surface: 830.055
• Positive charged surface: 598.832
• Negative charged surface: 231.224
• Volume: 455.5
• Hydrophobic surface: 586.243
• Hydrophilic surface: 243.812

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