PUBCHEM-ZINC06416415

MMsINC code: MMs03717501

• 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)=64.2603 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: 0.0552126
• Sterimol/B1: 3.18614
• Sterimol/B2: 4.11559
• Sterimol/B3: 7.06141
• Sterimol/B4: 8.30343
• Sterimol/L: 18.6578

Surface and Volume Properties

• Accessible surface: 815.451
• Positive charged surface: 579.919
• Negative charged surface: 235.532
• Volume: 453.75
• Hydrophobic surface: 572.487
• Hydrophilic surface: 242.964

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