IBS-ZINC04994114

MMsINC code: MMs01910577

• Type: Neutral
• Formula: C₂₄H₂₈N₂O₅
• SMILES: O(C)c1ccccc1C1N(CCCN(C)C)C(=O)C(O)=C1C(=O)c1cc(OC)ccc1
• InChI: InChI=1/C24H28N2O5/c1-25(2)13-8-14-26-21(18-11-5-6-12-19(18)31-4)20(23(28)24(26)29)22(27)16-9-7-10-17(15-16)30-3/h5-7,9-12,15,21,28H,8,13-14H2,1-4H3/t21-/m1/s1

Potential Energy
Epot(MMFF94)=111.09 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 424.497 g/mol
• logS: -4.06302
• SlogP: 3.3293
• Reactive groups: 1

Topological Properties

• Globularity: 0.125162
• Sterimol/B1: 5.04813
• Sterimol/B2: 5.05865
• Sterimol/B3: 5.15367
• Sterimol/B4: 6.41539
• Sterimol/L: 19.1692

Surface and Volume Properties

• Accessible surface: 698.371
• Positive charged surface: 511.058
• Negative charged surface: 187.313
• Volume: 412.875
• Hydrophobic surface: 579.615
• Hydrophilic surface: 118.756

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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