AURORAFEINCHEMIE-ZINC05383120

MMsINC code: MMs00474974

• Type: Neutral
• Formula: C₂₅H₄₀N₂O₄
• SMILES: O(C(=O)C)C1C2(C(CC1NC(=O)C)C1C(CC2)C2(C(CC(NC(=O)C)CC2)CC1)C)C
• InChI: InChI=1/C25H40N2O4/c1-14(28)26-18-8-10-24(4)17(12-18)6-7-19-20(24)9-11-25(5)21(19)13-22(27-15(2)29)23(25)31-16(3)30/h17-23H,6-13H2,1-5H3,(H,26,28)(H,27,29)/t17-,18-,19+,20-,21+,22-,23-,24-,25-/m0/s1

Potential Energy
Epot(MMFF94)=111.688 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 432.605 g/mol
• logS: -5.63112
• SlogP: 3.5801
• Reactive groups: 0

Topological Properties

• Globularity: 0.0736149
• Sterimol/B1: 3.30111
• Sterimol/B2: 4.46811
• Sterimol/B3: 5.23866
• Sterimol/B4: 5.30383
• Sterimol/L: 19.9666

Surface and Volume Properties

• Accessible surface: 694.175
• Positive charged surface: 476.029
• Negative charged surface: 218.146
• Volume: 434.375
• Hydrophobic surface: 548.766
• Hydrophilic surface: 145.409

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1