ANALYTICONDISCOVERY-ZINC04236744

MMsINC code: MMs00032609

• Type: Neutral
• Formula: C₂₇H₃₅FN₂O₆
• SMILES: Fc1cc(NC(OC2CCC3(C(CCC(O)C3CC(=O)NCc3occc3)C2(CO)C)C)=O)ccc1
• InChI: InChI=1/C27H35FN2O6/c1-26-11-10-23(36-25(34)30-18-6-3-5-17(28)13-18)27(2,16-31)22(26)9-8-21(32)20(26)14-24(33)29-15-19-7-4-12-35-19/h3-7,12-13,20-23,31-32H,8-11,14-16H2,1-2H3,(H,29,33)(H,30,34)/t20-,21-,22+,23-,26+,27+/m1/s1

Potential Energy
Epot(MMFF94)=198.687 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 502.583 g/mol
• logS: -5.25472
• SlogP: 4.4945
• Reactive groups: 0

Topological Properties

• Globularity: 0.0647877
• Sterimol/B1: 2.73721
• Sterimol/B2: 4.44028
• Sterimol/B3: 5.79471
• Sterimol/B4: 7.67965
• Sterimol/L: 21.742

Surface and Volume Properties

• Accessible surface: 781.378
• Positive charged surface: 494.274
• Negative charged surface: 287.104
• Volume: 462.25
• Hydrophobic surface: 585.88
• Hydrophilic surface: 195.498

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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