MMsINC Database Search


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MMsINC code: MMs03546920

Type: Neutral
Formula: C₂₀H₁₃FO₂

SMILES:

Fc1c2c3c4c(cc2)C(O)C(O)C=C4C=Cc3c2c1cccc2

InChI:

InChI=1/C20H13FO2/c21-19-13-4-2-1-3-11(13)12-6-5-10-9-16(22)20(23)15-8-7-14(19)18(12)17(10)15/h1-9,16,20,22-23H/t16-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9897 kcal/mol

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

Topological Properties
Globularity: 0.0230292	Sterimol/B1: 3.16724	Sterimol/B2: 3.29407	Sterimol/B3: 3.62022
Sterimol/B4: 6.51931	Sterimol/L: 14.7917

Surface and Volume Properties
Accessible surface: 488.177	Positive charged surface: 256.569	Negative charged surface: 209.465	Volume: 275.75
Hydrophobic surface: 390.215	Hydrophilic surface: 97.962

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.