ANALYTICONDISCOVERY-ZINC04236558

MMsINC code: MMs00032439

• Type: Neutral
• Formula: C₂₅H₃₆F₂N₂O₅
• SMILES: Fc1cc(cc(F)c1)CNC(=O)CC1C2(C(CCC1O)C(CO)(C)C(OC(=O)NCC)CC2)C
• InChI: InChI=1/C25H36F2N2O5/c1-4-28-23(33)34-21-7-8-24(2)18(19(31)5-6-20(24)25(21,3)14-30)12-22(32)29-13-15-9-16(26)11-17(27)10-15/h9-11,18-21,30-31H,4-8,12-14H2,1-3H3,(H,28,33)(H,29,32)/t18-,19-,20-,21-,24+,25+/m1/s1

Potential Energy
Epot(MMFF94)=161.666 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 482.568 g/mol
• logS: -4.30148
• SlogP: 3.538
• Reactive groups: 0

Topological Properties

• Globularity: 0.0696482
• Sterimol/B1: 3.98915
• Sterimol/B2: 4.45369
• Sterimol/B3: 4.52785
• Sterimol/B4: 5.66005
• Sterimol/L: 22.7376

Surface and Volume Properties

• Accessible surface: 752.466
• Positive charged surface: 506.836
• Negative charged surface: 245.63
• Volume: 444.125
• Hydrophobic surface: 540.014
• Hydrophilic surface: 212.452

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: 0
• Oprea's lead like rule: 1