ANALYTICONDISCOVERY-ZINC05434137

MMsINC code: MMs00038031

• Type: Neutral
• Formula: C₂₀H₂₅FN₄O₅
• SMILES: Fc1cc(ccc1)C(=O)N1CC(N(CC1)C(=O)COC)C(=O)NC1CCCNC1=O
• InChI: InChI=1/C20H25FN4O5/c1-30-12-17(26)25-9-8-24(20(29)13-4-2-5-14(21)10-13)11-16(25)19(28)23-15-6-3-7-22-18(15)27/h2,4-5,10,15-16H,3,6-9,11-12H2,1H3,(H,22,27)(H,23,28)/t15-,16-/m0/s1

Potential Energy
Epot(MMFF94)=166.582 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 420.441 g/mol
• logS: -2.97558
• SlogP: -0.4801
• Reactive groups: 0

Topological Properties

• Globularity: 0.0983932
• Sterimol/B1: 1.969
• Sterimol/B2: 3.22544
• Sterimol/B3: 3.67648
• Sterimol/B4: 12.817
• Sterimol/L: 14.0488

Surface and Volume Properties

• Accessible surface: 666.429
• Positive charged surface: 483.381
• Negative charged surface: 183.048
• Volume: 375.375
• Hydrophobic surface: 523.702
• Hydrophilic surface: 142.727

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: 0
• Oprea's lead like rule: 1