IBS-ZINC01480932

MMsINC code: MMs01771001

• Type: Neutral
• Formula: C₂₄H₂₁N₃O₆
• SMILES: O(C)c1cc(ccc1OC)C1N(C(=O)C(O)=C1C(=O)c1ccc(OC)cc1)c1ncccn1
• InChI: InChI=1/C24H21N3O6/c1-31-16-8-5-14(6-9-16)21(28)19-20(15-7-10-17(32-2)18(13-15)33-3)27(23(30)22(19)29)24-25-11-4-12-26-24/h4-13,20,29H,1-3H3/t20-/m0/s1

Potential Energy
Epot(MMFF94)=114.021 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 447.447 g/mol
• logS: -5.3422
• SlogP: 3.3808
• Reactive groups: 1

Topological Properties

• Globularity: 0.277979
• Sterimol/B1: 3.13623
• Sterimol/B2: 6.07666
• Sterimol/B3: 6.59907
• Sterimol/B4: 7.27877
• Sterimol/L: 15.6561

Surface and Volume Properties

• Accessible surface: 705.011
• Positive charged surface: 515.933
• Negative charged surface: 189.078
• Volume: 406.875
• Hydrophobic surface: 557.528
• Hydrophilic surface: 147.483

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 8
• 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