NIH-ZINC04196077

MMsINC code: MMs02533401

• Type: Neutral
• Formula: C₂₄H₂₄N₂O₆
• SMILES: O1C2C3C(C(C(C3)C2)C(=O)Nc2cc(ccc2)C(=O)Nc2ccc(OC)cc2OC)C1=O
• InChI: InChI=1/C24H24N2O6/c1-30-15-6-7-17(19(11-15)31-2)26-22(27)12-4-3-5-14(8-12)25-23(28)20-13-9-16-18(10-13)32-24(29)21(16)20/h3-8,11,13,16,18,20-21H,9-10H2,1-2H3,(H,25,28)(H,26,27)/t13-,16+,18-,20-,21-/m1/s1

Potential Energy
Epot(MMFF94)=91.5304 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 436.464 g/mol
• logS: -4.58157
• SlogP: 3.0922
• Reactive groups: 0

Topological Properties

• Globularity: 0.0394404
• Sterimol/B1: 2.26502
• Sterimol/B2: 3.10567
• Sterimol/B3: 4.37628
• Sterimol/B4: 8.78809
• Sterimol/L: 20.8654

Surface and Volume Properties

• Accessible surface: 717.059
• Positive charged surface: 492.139
• Negative charged surface: 224.92
• Volume: 402.75
• Hydrophobic surface: 572.278
• Hydrophilic surface: 144.781

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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