IBS-ZINC04956188

MMsINC code: MMs01909360

• Type: Neutral
• Formula: C₂₄H₂₈N₂O₅
• SMILES: O(C)c1cc(ccc1O)C1N(CCN(CC)CC)C(=O)C(O)=C1C(=O)c1ccccc1
• InChI: InChI=1/C24H28N2O5/c1-4-25(5-2)13-14-26-21(17-11-12-18(27)19(15-17)31-3)20(23(29)24(26)30)22(28)16-9-7-6-8-10-16/h6-12,15,21,27,29H,4-5,13-14H2,1-3H3/t21-/m1/s1

Potential Energy
Epot(MMFF94)=111.109 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 424.497 g/mol
• logS: -4.10334
• SlogP: 3.4164
• Reactive groups: 1

Topological Properties

• Globularity: 0.191179
• Sterimol/B1: 2.15945
• Sterimol/B2: 5.79374
• Sterimol/B3: 6.77422
• Sterimol/B4: 7.44248
• Sterimol/L: 16.4891

Surface and Volume Properties

• Accessible surface: 697.504
• Positive charged surface: 466.54
• Negative charged surface: 230.964
• Volume: 413.375
• Hydrophobic surface: 488.334
• Hydrophilic surface: 209.17

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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