PUBCHEM-ZINC06230744

MMsINC code: MMs03625681

• Type: Neutral
• Formula: C₂₀H₂₂FNO₃
• SMILES: Fc1cc(ccc1OC)C(N1CCCCC1C(O)=O)c1ccccc1
• InChI: InChI=1/C20H22FNO3/c1-25-18-11-10-15(13-16(18)21)19(14-7-3-2-4-8-14)22-12-6-5-9-17(22)20(23)24/h2-4,7-8,10-11,13,17,19H,5-6,9,12H2,1H3,(H,23,24)/t17-,19+/m1/s1

Potential Energy
Epot(MMFF94)=115.575 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 343.398 g/mol
• logS: -4.11958
• SlogP: 3.9583
• Reactive groups: 0

Topological Properties

• Globularity: 0.170781
• Sterimol/B1: 3.9524
• Sterimol/B2: 4.24128
• Sterimol/B3: 5.25908
• Sterimol/B4: 6.91376
• Sterimol/L: 14.32

Surface and Volume Properties

• Accessible surface: 558.208
• Positive charged surface: 375.431
• Negative charged surface: 182.777
• Volume: 326.25
• Hydrophobic surface: 490.234
• Hydrophilic surface: 67.974

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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