MMsINC Database Search


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MMsINC code: MMs03540650

Type: Neutral
Formula: C₂₀H₁₃FO₂

SMILES:

Fc1c2c3C=CC4=CC(O)C(O)c5c4c3c(cc2ccc1)cc5

InChI:

InChI=1/C20H13FO2/c21-15-3-1-2-10-8-11-5-7-14-19-12(9-16(22)20(14)23)4-6-13(17(10)15)18(11)19/h1-9,16,20,22-23H/t16-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.863 kcal/mol

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

Topological Properties
Globularity: 0.0279777	Sterimol/B1: 3.2325	Sterimol/B2: 3.29019	Sterimol/B3: 4.88414
Sterimol/B4: 5.32187	Sterimol/L: 14.3814

Surface and Volume Properties
Accessible surface: 488.036	Positive charged surface: 267.636	Negative charged surface: 198.258	Volume: 276.625
Hydrophobic surface: 391.776	Hydrophilic surface: 96.26

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.