ANALYTICONDISCOVERY-ZINC04221933

MMsINC code: MMs00030328

• Type: Neutral
• Formula: C₂₇H₃₂FN₅O₇
• SMILES: Fc1cc(NC(=O)NC2CC(N(CC2)C(=O)CCC(O)=O)C(=O)NC(Cc2ccc(OC)cc2)C(=O)N)ccc1
• InChI: InChI=1/C27H32FN5O7/c1-40-20-7-5-16(6-8-20)13-21(25(29)37)32-26(38)22-15-19(11-12-33(22)23(34)9-10-24(35)36)31-27(39)30-18-4-2-3-17(28)14-18/h2-8,14,19,21-22H,9-13,15H2,1H3,(H2,29,37)(H,32,38)(H,35,36)(H2,30,31,39)/t19-,21-,22-/m0/s1

Potential Energy
Epot(MMFF94)=132.922 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 557.579 g/mol
• logS: -4.43269
• SlogP: 1.39297
• Reactive groups: 0

Topological Properties

• Globularity: 0.185759
• Sterimol/B1: 2.33416
• Sterimol/B2: 5.55769
• Sterimol/B3: 7.76421
• Sterimol/B4: 8.86126
• Sterimol/L: 19.9667

Surface and Volume Properties

• Accessible surface: 842.6
• Positive charged surface: 544.758
• Negative charged surface: 297.842
• Volume: 501.375
• Hydrophobic surface: 570.281
• Hydrophilic surface: 272.319

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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