ANALYTICONDISCOVERY-ZINC04236678

MMsINC code: MMs00032549

• Type: Neutral
• Formula: C₂₉H₃₆F₂N₂O₅
• SMILES: Fc1cc(cc(F)c1)CNC(=O)CC1C2(C(CCC1O)C(CO)(C)C(OC(=O)Nc1ccccc1)CC2)C
• InChI: InChI=1/C29H36F2N2O5/c1-28-11-10-25(38-27(37)33-21-6-4-3-5-7-21)29(2,17-34)24(28)9-8-23(35)22(28)15-26(36)32-16-18-12-19(30)14-20(31)13-18/h3-7,12-14,22-25,34-35H,8-11,15-17H2,1-2H3,(H,32,36)(H,33,37)/t22-,23-,24+,25-,28+,29+/m1/s1

Potential Energy
Epot(MMFF94)=204.192 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 530.612 g/mol
• logS: -5.79813
• SlogP: 5.0406
• Reactive groups: 0

Topological Properties

• Globularity: 0.0600744
• Sterimol/B1: 2.81968
• Sterimol/B2: 4.55011
• Sterimol/B3: 5.47941
• Sterimol/B4: 7.9745
• Sterimol/L: 21.9236

Surface and Volume Properties

• Accessible surface: 812.846
• Positive charged surface: 512.842
• Negative charged surface: 300.004
• Volume: 485.25
• Hydrophobic surface: 632.014
• Hydrophilic surface: 180.832

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: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0