ANALYTICONDISCOVERY-ZINC05414138

MMsINC code: MMs00036902

• Type: Neutral
• Formula: C₂₆H₂₈N₄O₆
• SMILES: OC1C(NC(=O)Nc2cc(ccc2)C(=O)C)C=C(CC1O)C(=O)N1Cc2c(CC1C(=O)N)cccc2
• InChI: InChI=1/C26H28N4O6/c1-14(31)15-7-4-8-19(9-15)28-26(36)29-20-10-18(12-22(32)23(20)33)25(35)30-13-17-6-3-2-5-16(17)11-21(30)24(27)34/h2-10,20-23,32-33H,11-13H2,1H3,(H2,27,34)(H2,28,29,36)/t20-,21+,22-,23-/m1/s1

Potential Energy
Epot(MMFF94)=141.86 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 492.532 g/mol
• logS: -4.17846
• SlogP: 1.13637
• Reactive groups: 0

Topological Properties

• Globularity: 0.0939633
• Sterimol/B1: 2.69831
• Sterimol/B2: 3.00155
• Sterimol/B3: 6.3247
• Sterimol/B4: 9.70148
• Sterimol/L: 19.6564

Surface and Volume Properties

• Accessible surface: 774.586
• Positive charged surface: 487.589
• Negative charged surface: 286.997
• Volume: 448.5
• Hydrophobic surface: 484.674
• Hydrophilic surface: 289.912

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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