ANALYTICONDISCOVERY-ZINC04200804

MMsINC code: MMs00029553

• Type: Neutral
• Formula: C₂₈H₃₁FN₄O₇
• SMILES: Fc1cc(ccc1)C(=O)NC1C=C(CC(OC(=O)NCC=C)C1O)C(=O)NC(Cc1ccc(OC)cc1)C(=O)N
• InChI: InChI=1/C28H31FN4O7/c1-3-11-31-28(38)40-23-15-18(14-21(24(23)34)32-26(36)17-5-4-6-19(29)13-17)27(37)33-22(25(30)35)12-16-7-9-20(39-2)10-8-16/h3-10,13-14,21-24,34H,1,11-12,15H2,2H3,(H2,30,35)(H,31,38)(H,32,36)(H,33,37)/t21-,22+,23-,24-/m1/s1

Potential Energy
Epot(MMFF94)=87.5824 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 554.575 g/mol
• logS: -5.24612
• SlogP: 1.11727
• Reactive groups: 0

Topological Properties

• Globularity: 0.184817
• Sterimol/B1: 2.44473
• Sterimol/B2: 6.39187
• Sterimol/B3: 9.46477
• Sterimol/B4: 10.317
• Sterimol/L: 19.907

Surface and Volume Properties

• Accessible surface: 901.493
• Positive charged surface: 543.666
• Negative charged surface: 357.827
• Volume: 507
• Hydrophobic surface: 574.279
• Hydrophilic surface: 327.214

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