IBS-ZINC04905363

MMsINC code: MMs01907186

• Type: Neutral
• Formula: C₂₄H₂₆N₂O₅
• SMILES: O1CCN(CC1)CCN1C(C(C(=O)c2ccc(cc2)C)=C(O)C1=O)c1cc(O)ccc1
• InChI: InChI=1/C24H26N2O5/c1-16-5-7-17(8-6-16)22(28)20-21(18-3-2-4-19(27)15-18)26(24(30)23(20)29)10-9-25-11-13-31-14-12-25/h2-8,15,21,27,29H,9-14H2,1H3/t21-/m0/s1

Potential Energy
Epot(MMFF94)=115.284 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 422.481 g/mol
• logS: -4.16394
• SlogP: 2.70662
• Reactive groups: 1

Topological Properties

• Globularity: 0.173847
• Sterimol/B1: 2.41787
• Sterimol/B2: 5.15106
• Sterimol/B3: 6.59248
• Sterimol/B4: 7.32955
• Sterimol/L: 17.8577

Surface and Volume Properties

• Accessible surface: 684.575
• Positive charged surface: 462.482
• Negative charged surface: 222.094
• Volume: 403.75
• Hydrophobic surface: 512.636
• Hydrophilic surface: 171.939

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