PUBCHEM-ZINC05424745

MMsINC code: MMs03266146

• Type: Neutral
• Formula: C₂₃H₃₁FN₂O₄
• SMILES: FC12C(C3CC(C)C(O)(C(=O)CO)C3(CC1O)C)CCC1=Cc3[nH]ncc3CC12C
• InChI: InChI=1/C23H31FN2O4/c1-12-6-16-15-5-4-14-7-17-13(10-25-26-17)8-20(14,2)22(15,24)18(28)9-21(16,3)23(12,30)19(29)11-27/h7,10,12,15-16,18,27-28,30H,4-6,8-9,11H2,1-3H3,(H,25,26)/t12-,15-,16+,18-,20+,21+,22+,23+/m1/s1

Potential Energy
Epot(MMFF94)=191.458 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 418.509 g/mol
• logS: -2.73385
• SlogP: 2.61307
• Reactive groups: 1

Topological Properties

• Globularity: 0.152023
• Sterimol/B1: 2.56093
• Sterimol/B2: 2.86377
• Sterimol/B3: 5.80891
• Sterimol/B4: 7.31283
• Sterimol/L: 16.4108

Surface and Volume Properties

• Accessible surface: 585.942
• Positive charged surface: 411.812
• Negative charged surface: 174.13
• Volume: 383.375
• Hydrophobic surface: 344.695
• Hydrophilic surface: 241.247

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1