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MMsINC code: MMs00053172

Type: Neutral
Formula: C₁₆H₁₃FO₃

SMILES:

Fc1ccc(cc1)COc1ccc(cc1)\C=C\C(O)=O

InChI:

InChI=1/C16H13FO3/c17-14-6-1-13(2-7-14)11-20-15-8-3-12(4-9-15)5-10-16(18)19/h1-10H,11H2,(H,18,19)/b10-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8259 kcal/mol

Physical Properties
Molecular Weight: 272.275 g/mol	logS: -3.97336	SlogP: 3.7689	Reactive groups: 0

Topological Properties
Globularity: 0.0402939	Sterimol/B1: 2.42137	Sterimol/B2: 3.1375	Sterimol/B3: 4.61437
Sterimol/B4: 4.81826	Sterimol/L: 18.3543

Surface and Volume Properties
Accessible surface: 516.144	Positive charged surface: 258.976	Negative charged surface: 257.168	Volume: 256.375
Hydrophobic surface: 403.829	Hydrophilic surface: 112.315

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00053173
APOLLO-ZINC02555747