MMsINC Database Search


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MMsINC code: MMs03540562

Type: Neutral
Formula: C₂₀H₁₃FO₂

SMILES:

Fc1c2c(c3C=CC4=CC(O)C(O)c5c4c3c(c2)cc5)ccc1

InChI:

InChI=1/C20H13FO2/c21-16-3-1-2-12-13-6-4-11-9-17(22)20(23)14-7-5-10(8-15(12)16)18(13)19(11)14/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)=97.1037 kcal/mol

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

Topological Properties
Globularity: 0.0230421	Sterimol/B1: 3.16192	Sterimol/B2: 3.30165	Sterimol/B3: 3.6159
Sterimol/B4: 6.52059	Sterimol/L: 14.7995

Surface and Volume Properties
Accessible surface: 487.21	Positive charged surface: 252.945	Negative charged surface: 212.123	Volume: 277.625
Hydrophobic surface: 388.566	Hydrophilic surface: 98.644

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.