ANALYTICONDISCOVERY-ZINC03838775

MMsINC code: MMs00026171

• Type: Neutral
• Formula: C₂₄H₂₆FN₃O₆
• SMILES: Fc1cc(ccc1)C(=O)NC1C=C(CC(O)C1O)C(=O)NC(Cc1ccc(OC)cc1)C(=O)N
• InChI: InChI=1/C24H26FN3O6/c1-34-17-7-5-13(6-8-17)9-19(22(26)31)28-24(33)15-11-18(21(30)20(29)12-15)27-23(32)14-3-2-4-16(25)10-14/h2-8,10-11,18-21,29-30H,9,12H2,1H3,(H2,26,31)(H,27,32)(H,28,33)/t18-,19+,20-,21-/m1/s1

Potential Energy
Epot(MMFF94)=106.878 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 471.485 g/mol
• logS: -4.29796
• SlogP: 0.19737
• Reactive groups: 0

Topological Properties

• Globularity: 0.0958654
• Sterimol/B1: 2.74202
• Sterimol/B2: 2.90288
• Sterimol/B3: 6.69236
• Sterimol/B4: 9.4028
• Sterimol/L: 20.1554

Surface and Volume Properties

• Accessible surface: 754.712
• Positive charged surface: 456.186
• Negative charged surface: 298.525
• Volume: 425.75
• Hydrophobic surface: 497.543
• Hydrophilic surface: 257.169

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