ANALYTICONDISCOVERY-ZINC04221613

MMsINC code: MMs00029988

• Type: Neutral
• Formula: C₂₃H₂₃BrN₄O₆
• SMILES: Brc1ccccc1C(=O)NC1C=C(CC(OC(=O)Nc2ccccc2)C1O)C(=O)NCC(=O)N
• InChI: InChI=1/C23H23BrN4O6/c24-16-9-5-4-8-15(16)22(32)28-17-10-13(21(31)26-12-19(25)29)11-18(20(17)30)34-23(33)27-14-6-2-1-3-7-14/h1-10,17-18,20,30H,11-12H2,(H2,25,29)(H,26,31)(H,27,33)(H,28,32)/t17-,18-,20-/m1/s1

Potential Energy
Epot(MMFF94)=99.3295 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 531.363 g/mol
• logS: -5.48941
• SlogP: 1.4573
• Reactive groups: 0

Topological Properties

• Globularity: 0.181281
• Sterimol/B1: 2.097
• Sterimol/B2: 2.92797
• Sterimol/B3: 6.32848
• Sterimol/B4: 12.5579
• Sterimol/L: 17.8094

Surface and Volume Properties

• Accessible surface: 794.919
• Positive charged surface: 436.631
• Negative charged surface: 358.288
• Volume: 437.25
• Hydrophobic surface: 523.264
• Hydrophilic surface: 271.655

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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