PUBCHEM-ZINC06170622

MMsINC code: MMs03578926

• Type: Neutral
• Formula: C₂₁H₂₁F₄NO₃
• SMILES: Fc1cc(ccc1OC)C(N1CCCCC1C(O)=O)c1ccccc1C(F)(F)F
• InChI: InChI=1/C21H21F4NO3/c1-29-18-10-9-13(12-16(18)22)19(26-11-5-4-8-17(26)20(27)28)14-6-2-3-7-15(14)21(23,24)25/h2-3,6-7,9-10,12,17,19H,4-5,8,11H2,1H3,(H,27,28)/t17-,19+/m1/s1

Potential Energy
Epot(MMFF94)=164.352 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 411.395 g/mol
• logS: -5.17613
• SlogP: 5.2886
• Reactive groups: 0

Topological Properties

• Globularity: 0.271573
• Sterimol/B1: 4.18096
• Sterimol/B2: 4.73826
• Sterimol/B3: 4.80626
• Sterimol/B4: 6.72695
• Sterimol/L: 14.0584

Surface and Volume Properties

• Accessible surface: 575.396
• Positive charged surface: 336.035
• Negative charged surface: 239.361
• Volume: 346.375
• Hydrophobic surface: 430.831
• Hydrophilic surface: 144.565

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: 1
• Oprea's lead like rule: 1