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MMsINC code: MMs02685239

Type: Neutral
Formula: C₁₆H₁₃FO₃

SMILES:

Fc1cc(ccc1)COc1ccc(cc1)\C=C\C(O)=O

InChI:

InChI=1/C16H13FO3/c17-14-3-1-2-13(10-14)11-20-15-7-4-12(5-8-15)6-9-16(18)19/h1-10H,11H2,(H,18,19)/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6797 kcal/mol

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

Topological Properties
Globularity: 0.0420684	Sterimol/B1: 2.42171	Sterimol/B2: 3.32096	Sterimol/B3: 4.43285
Sterimol/B4: 5.06014	Sterimol/L: 18.0749

Surface and Volume Properties
Accessible surface: 517.721	Positive charged surface: 258.466	Negative charged surface: 259.255	Volume: 255.25
Hydrophobic surface: 405.814	Hydrophilic surface: 111.907

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

MMs02685240
PUBCHEM-ZINC00446681