ANALYTICONDISCOVERY-ZINC04200805

MMsINC code: MMs00029554

• Type: Neutral
• Formula: C₂₉H₃₄N₄O₈
• SMILES: O(C(=O)NCC=C)C1CC(=CC(NC(=O)c2ccc(OC)cc2)C1O)C(=O)NC(Cc1ccc(OC)cc1)C(=O)N
• InChI: InChI=1/C29H34N4O8/c1-4-13-31-29(38)41-24-16-19(15-22(25(24)34)32-27(36)18-7-11-21(40-3)12-8-18)28(37)33-23(26(30)35)14-17-5-9-20(39-2)10-6-17/h4-12,15,22-25,34H,1,13-14,16H2,2-3H3,(H2,30,35)(H,31,38)(H,32,36)(H,33,37)/t22-,23+,24-,25-/m1/s1

Potential Energy
Epot(MMFF94)=105.361 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 566.611 g/mol
• logS: -5.00152
• SlogP: 0.98677
• Reactive groups: 0

Topological Properties

• Globularity: 0.15584
• Sterimol/B1: 2.43694
• Sterimol/B2: 5.28877
• Sterimol/B3: 9.11223
• Sterimol/B4: 11.0175
• Sterimol/L: 21.958

Surface and Volume Properties

• Accessible surface: 933.481
• Positive charged surface: 610.056
• Negative charged surface: 323.425
• Volume: 529.625
• Hydrophobic surface: 592.982
• Hydrophilic surface: 340.499

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0