ANALYTICONDISCOVERY-ZINC04236746

MMsINC code: MMs00032611

• Type: Neutral
• Formula: C₃₀H₃₉FN₂O₆
• SMILES: Fc1cc(NC(OC2CCC3(C(CCC(O)C3CC(=O)NCc3ccccc3OC)C2(CO)C)C)=O)ccc1
• InChI: InChI=1/C30H39FN2O6/c1-29-14-13-26(39-28(37)33-21-9-6-8-20(31)15-21)30(2,18-34)25(29)12-11-23(35)22(29)16-27(36)32-17-19-7-4-5-10-24(19)38-3/h4-10,15,22-23,25-26,34-35H,11-14,16-18H2,1-3H3,(H,32,36)(H,33,37)/t22-,23-,25+,26-,29+,30+/m1/s1

Potential Energy
Epot(MMFF94)=220.83 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 542.648 g/mol
• logS: -5.55353
• SlogP: 4.9101
• Reactive groups: 0

Topological Properties

• Globularity: 0.0587159
• Sterimol/B1: 2.67809
• Sterimol/B2: 4.43153
• Sterimol/B3: 5.51056
• Sterimol/B4: 8.27748
• Sterimol/L: 21.7551

Surface and Volume Properties

• Accessible surface: 843.999
• Positive charged surface: 577.84
• Negative charged surface: 266.158
• Volume: 509.125
• Hydrophobic surface: 663.326
• Hydrophilic surface: 180.673

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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: 0