ASINEX-ZINC04952165

MMsINC code: MMs00411753

• Type: Neutral
• Formula: C₂₄H₂₅NO₆
• SMILES: O(C)c1cc(ccc1)C1N(CCCCCC(O)=O)C(=O)C(O)=C1C(=O)c1ccccc1
• InChI: InChI=1/C24H25NO6/c1-31-18-12-8-11-17(15-18)21-20(22(28)16-9-4-2-5-10-16)23(29)24(30)25(21)14-7-3-6-13-19(26)27/h2,4-5,8-12,15,21,29H,3,6-7,13-14H2,1H3,(H,26,27)/t21-/m1/s1

Potential Energy
Epot(MMFF94)=83.8825 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 423.465 g/mol
• logS: -4.39605
• SlogP: 4.014
• Reactive groups: 1

Topological Properties

• Globularity: 0.107637
• Sterimol/B1: 2.30271
• Sterimol/B2: 4.15391
• Sterimol/B3: 4.45981
• Sterimol/B4: 10.7536
• Sterimol/L: 19.1697

Surface and Volume Properties

• Accessible surface: 704.027
• Positive charged surface: 453.493
• Negative charged surface: 250.534
• Volume: 399.25
• Hydrophobic surface: 487.645
• Hydrophilic surface: 216.382

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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