MMsINC Database Search


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MMsINC code: MMs03540494

Type: Neutral
Formula: C₂₀H₁₃FO₂

SMILES:

Fc1cc2c(c3C=CC4=CC(O)C(O)c5c4c3c(c2)cc5)cc1

InChI:

InChI=1/C20H13FO2/c21-13-3-6-14-12(8-13)7-10-2-5-16-19-11(9-17(22)20(16)23)1-4-15(14)18(10)19/h1-9,17,20,22-23H/t17-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1736 kcal/mol

Physical Properties
Molecular Weight: 304.32 g/mol	logS: -6.27013	SlogP: 4.0457	Reactive groups: 0

Topological Properties
Globularity: 0.041124	Sterimol/B1: 2.51784	Sterimol/B2: 3.52584	Sterimol/B3: 3.60867
Sterimol/B4: 7.65314	Sterimol/L: 14.4535

Surface and Volume Properties
Accessible surface: 489.544	Positive charged surface: 255.595	Negative charged surface: 211.807	Volume: 277.625
Hydrophobic surface: 388.485	Hydrophilic surface: 101.059

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.