ANALYTICONDISCOVERY-ZINC03840410

MMsINC code: MMs00027216

• Type: Neutral
• Formula: C₂₅H₃₆FN₅O₅
• SMILES: Fc1cc(NC(=O)NC2CC(N(CC2)C(=O)C(O)C)C(=O)NC(CC2CCCCC2)C(=O)N)ccc1
• InChI: InChI=1/C25H36FN5O5/c1-15(32)24(35)31-11-10-19(29-25(36)28-18-9-5-8-17(26)13-18)14-21(31)23(34)30-20(22(27)33)12-16-6-3-2-4-7-16/h5,8-9,13,15-16,19-21,32H,2-4,6-7,10-12,14H2,1H3,(H2,27,33)(H,30,34)(H2,28,29,36)/t15-,19-,20-,21-/m0/s1

Potential Energy
Epot(MMFF94)=140.224 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 505.591 g/mol
• logS: -5.92097
• SlogP: 1.6281
• Reactive groups: 0

Topological Properties

• Globularity: 0.170796
• Sterimol/B1: 2.25903
• Sterimol/B2: 4.38232
• Sterimol/B3: 7.14878
• Sterimol/B4: 9.87895
• Sterimol/L: 19.5344

Surface and Volume Properties

• Accessible surface: 783.622
• Positive charged surface: 535.563
• Negative charged surface: 248.059
• Volume: 469.125
• Hydrophobic surface: 558.286
• Hydrophilic surface: 225.336

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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