ANALYTICONDISCOVERY-ZINC03838733

MMsINC code: MMs00026140

• Type: Neutral
• Formula: C₂₄H₂₈FN₃O₇
• SMILES: Fc1cc(ccc1)C(=O)NC1CC(O)(CC(O)C1O)C(=O)NC(Cc1ccc(OC)cc1)C(=O)N
• InChI: InChI=1/C24H28FN3O7/c1-35-16-7-5-13(6-8-16)9-17(21(26)31)28-23(33)24(34)11-18(20(30)19(29)12-24)27-22(32)14-3-2-4-15(25)10-14/h2-8,10,17-20,29-30,34H,9,11-12H2,1H3,(H2,26,31)(H,27,32)(H,28,33)/t17-,18-,19+,20+,24-/m0/s1

Potential Energy
Epot(MMFF94)=134.124 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 489.5 g/mol
• logS: -4.10163
• SlogP: -0.60783
• Reactive groups: 0

Topological Properties

• Globularity: 0.0674928
• Sterimol/B1: 2.53988
• Sterimol/B2: 3.01108
• Sterimol/B3: 5.43351
• Sterimol/B4: 10.3549
• Sterimol/L: 20.4155

Surface and Volume Properties

• Accessible surface: 754.021
• Positive charged surface: 471.274
• Negative charged surface: 282.747
• Volume: 438.5
• Hydrophobic surface: 499.613
• Hydrophilic surface: 254.408

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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