CHEMBRIDGE-ZINC02814429

MMsINC code: MMs00717777

• Type: Neutral
• Formula: C₂₇H₂₄N₂O₄
• SMILES: O(Cc1ccc(cc1)C(O)=O)c1ccc(cc1)\C=C\1/C(/NN(C/1=O)c1ccccc1)=C\CC
• InChI: InChI=1/C27H24N2O4/c1-2-6-25-24(26(30)29(28-25)22-7-4-3-5-8-22)17-19-11-15-23(16-12-19)33-18-20-9-13-21(14-10-20)27(31)32/h3-17,28H,2,18H2,1H3,(H,31,32)/b24-17-,25-6+

Potential Energy
Epot(MMFF94)=158.575 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 440.499 g/mol
• logS: -6.49205
• SlogP: 5.4589
• Reactive groups: 0

Topological Properties

• Globularity: 0.0230601
• Sterimol/B1: 2.47584
• Sterimol/B2: 3.2809
• Sterimol/B3: 3.40787
• Sterimol/B4: 12.4062
• Sterimol/L: 20.3965

Surface and Volume Properties

• Accessible surface: 758.499
• Positive charged surface: 444.663
• Negative charged surface: 313.835
• Volume: 424.625
• Hydrophobic surface: 584.324
• Hydrophilic surface: 174.175

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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