ANALYTICONDISCOVERY-ZINC04221867

MMsINC code: MMs00030255

• Type: Neutral
• Formula: C₂₄H₂₇ClFN₃O₇
• SMILES: Clc1cc(ccc1F)C(=O)NC1CC(O)(CC(O)C1O)C(=O)NC(Cc1ccc(OC)cc1)C(=O)N
• InChI: InChI=1/C24H27ClFN3O7/c1-36-14-5-2-12(3-6-14)8-17(21(27)32)29-23(34)24(35)10-18(20(31)19(30)11-24)28-22(33)13-4-7-16(26)15(25)9-13/h2-7,9,17-20,30-31,35H,8,10-11H2,1H3,(H2,27,32)(H,28,33)(H,29,34)/t17-,18-,19+,20+,24-/m0/s1

Potential Energy
Epot(MMFF94)=138.449 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 523.945 g/mol
• logS: -4.83592
• SlogP: 0.04557
• Reactive groups: 0

Topological Properties

• Globularity: 0.0692038
• Sterimol/B1: 2.53755
• Sterimol/B2: 3.84238
• Sterimol/B3: 5.47502
• Sterimol/B4: 10.3403
• Sterimol/L: 20.6703

Surface and Volume Properties

• Accessible surface: 781.499
• Positive charged surface: 454.532
• Negative charged surface: 326.968
• Volume: 452
• Hydrophobic surface: 522.012
• Hydrophilic surface: 259.487

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