ANALYTICONDISCOVERY-ZINC04221584

MMsINC code: MMs00029969

• Type: Neutral
• Formula: C₃₁H₃₂F₂N₆O₈
• SMILES: Fc1cc(F)ccc1NC(=O)NC1CC(O)(CC(OC(=O)Nc2ccccc2)C1OC(=O)Nc1ccccc1)C(=O)NC(C(=O)N)C
• InChI: InChI=1/C31H32F2N6O8/c1-17(26(34)40)35-27(41)31(45)15-23(39-28(42)38-22-13-12-18(32)14-21(22)33)25(47-30(44)37-20-10-6-3-7-11-20)24(16-31)46-29(43)36-19-8-4-2-5-9-19/h2-14,17,23-25,45H,15-16H2,1H3,(H2,34,40)(H,35,41)(H,36,43)(H,37,44)(H2,38,39,42)/t17-,23+,24-,25-,31+/m1/s1

Potential Energy
Epot(MMFF94)=117.102 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 654.627 g/mol
• logS: -7.29283
• SlogP: 3.2044
• Reactive groups: 0

Topological Properties

• Globularity: 0.128699
• Sterimol/B1: 3.6234
• Sterimol/B2: 3.8927
• Sterimol/B3: 6.37224
• Sterimol/B4: 15.9056
• Sterimol/L: 20.9814

Surface and Volume Properties

• Accessible surface: 985.083
• Positive charged surface: 559.7
• Negative charged surface: 425.383
• Volume: 569
• Hydrophobic surface: 686.706
• Hydrophilic surface: 298.377

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0