ANALYTICONDISCOVERY-ZINC04147966

MMsINC code: MMs00029229

• Type: Neutral
• Formula: C₂₈H₃₄FN₅O₅
• SMILES: Fc1cc(ccc1)C(=O)N1CC(N(CC1)C(=O)NC1CCCCC1)C(=O)NC(Cc1cccnc1)C(OC)=O
• InChI: InChI=1/C28H34FN5O5/c1-39-27(37)23(15-19-7-6-12-30-17-19)32-25(35)24-18-33(26(36)20-8-5-9-21(29)16-20)13-14-34(24)28(38)31-22-10-3-2-4-11-22/h5-9,12,16-17,22-24H,2-4,10-11,13-15,18H2,1H3,(H,31,38)(H,32,35)/t23-,24+/m1/s1

Potential Energy
Epot(MMFF94)=170.101 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 539.608 g/mol
• logS: -4.39975
• SlogP: 2.28987
• Reactive groups: 0

Topological Properties

• Globularity: 0.0676568
• Sterimol/B1: 2.49959
• Sterimol/B2: 3.45042
• Sterimol/B3: 4.07415
• Sterimol/B4: 11.6584
• Sterimol/L: 18.2332

Surface and Volume Properties

• Accessible surface: 781.324
• Positive charged surface: 566.313
• Negative charged surface: 215.012
• Volume: 500.5
• Hydrophobic surface: 687.326
• Hydrophilic surface: 93.998

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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