MMsINC Database Search


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MMsINC code: MMs00767821

Type: Neutral
Formula: C₁₇H₁₃FO₃

SMILES:

Fc1cc(ccc1)COc1cc2OC(=O)C=C(c2cc1)C

InChI:

InChI=1/C17H13FO3/c1-11-7-17(19)21-16-9-14(5-6-15(11)16)20-10-12-3-2-4-13(18)8-12/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9168 kcal/mol

Physical Properties
Molecular Weight: 284.286 g/mol	logS: -5.21466	SlogP: 3.9934	Reactive groups: 0

Topological Properties
Globularity: 0.048741	Sterimol/B1: 2.05532	Sterimol/B2: 3.66248	Sterimol/B3: 3.81861
Sterimol/B4: 6.50162	Sterimol/L: 16.3449

Surface and Volume Properties
Accessible surface: 516.509	Positive charged surface: 264.296	Negative charged surface: 252.213	Volume: 259.75
Hydrophobic surface: 440.937	Hydrophilic surface: 75.572

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.