MMsINC Database Search


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MMsINC code: MMs02573533

Type: Neutral
Formula: C₁₆H₁₃FO₂

SMILES:

Fc1ccc(cc1)COC(=O)\C=C\c1ccccc1

InChI:

InChI=1/C16H13FO2/c17-15-9-6-14(7-10-15)12-19-16(18)11-8-13-4-2-1-3-5-13/h1-11H,12H2/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1925 kcal/mol

Physical Properties
Molecular Weight: 256.276 g/mol	logS: -4.33531	SlogP: 3.8487	Reactive groups: 0

Topological Properties
Globularity: 0.0417859	Sterimol/B1: 3.22336	Sterimol/B2: 3.61885	Sterimol/B3: 3.62036
Sterimol/B4: 5.32445	Sterimol/L: 16.9451

Surface and Volume Properties
Accessible surface: 523.936	Positive charged surface: 258.67	Negative charged surface: 265.266	Volume: 247.75
Hydrophobic surface: 474.844	Hydrophilic surface: 49.092

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.