ANALYTICONDISCOVERY-ZINC05398248

MMsINC code: MMs00036146

• Type: Neutral
• Formula: C₂₀H₂₇FN₄O₅
• SMILES: Fc1cc(ccc1)C(=O)N1CC(N(CC1)C(=O)NC(C)C)C(=O)NC(C(OC)=O)C
• InChI: InChI=1/C20H27FN4O5/c1-12(2)22-20(29)25-9-8-24(18(27)14-6-5-7-15(21)10-14)11-16(25)17(26)23-13(3)19(28)30-4/h5-7,10,12-13,16H,8-9,11H2,1-4H3,(H,22,29)(H,23,26)/t13-,16+/m1/s1

Potential Energy
Epot(MMFF94)=134.284 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 422.457 g/mol
• logS: -3.33901
• SlogP: 0.7478
• Reactive groups: 0

Topological Properties

• Globularity: 0.113786
• Sterimol/B1: 2.11118
• Sterimol/B2: 3.26196
• Sterimol/B3: 4.98278
• Sterimol/B4: 10.5528
• Sterimol/L: 15.8627

Surface and Volume Properties

• Accessible surface: 701.339
• Positive charged surface: 482.131
• Negative charged surface: 219.208
• Volume: 387
• Hydrophobic surface: 533.234
• Hydrophilic surface: 168.105

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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: 0
• Oprea's lead like rule: 1