ANALYTICONDISCOVERY-ZINC04236580

MMsINC code: MMs00032459

• Type: Neutral
• Formula: C₂₆H₃₇FN₂O₅
• SMILES: Fc1ccc(cc1)CNC(=O)CC1C2(C(CCC1O)C(CO)(C)C(OC(=O)NCC=C)CC2)C
• InChI: InChI=1/C26H37FN2O5/c1-4-13-28-24(33)34-22-11-12-25(2)19(20(31)9-10-21(25)26(22,3)16-30)14-23(32)29-15-17-5-7-18(27)8-6-17/h4-8,19-22,30-31H,1,9-16H2,2-3H3,(H,28,33)(H,29,32)/t19-,20-,21+,22-,25+,26+/m1/s1

Potential Energy
Epot(MMFF94)=170.979 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 476.589 g/mol
• logS: -4.17552
• SlogP: 3.565
• Reactive groups: 0

Topological Properties

• Globularity: 0.0528984
• Sterimol/B1: 2.80293
• Sterimol/B2: 4.908
• Sterimol/B3: 5.09626
• Sterimol/B4: 6.66401
• Sterimol/L: 23.2171

Surface and Volume Properties

• Accessible surface: 770.373
• Positive charged surface: 517.279
• Negative charged surface: 253.095
• Volume: 454.75
• Hydrophobic surface: 524.452
• Hydrophilic surface: 245.921

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