MMsINC Database Search


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MMsINC code: MMs00656391

Type: Neutral
Formula: C₁₅H₉FO₃

SMILES:

Fc1ccc(cc1)C1=Cc2c(OC1=O)cc(O)cc2

InChI:

InChI=1/C15H9FO3/c16-11-4-1-9(2-5-11)13-7-10-3-6-12(17)8-14(10)19-15(13)18/h1-8,17H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7761 kcal/mol

Physical Properties
Molecular Weight: 256.232 g/mol	logS: -4.48152	SlogP: 2.9909	Reactive groups: 0

Topological Properties
Globularity: 0.0477809	Sterimol/B1: 2.17013	Sterimol/B2: 3.02778	Sterimol/B3: 3.98777
Sterimol/B4: 4.82395	Sterimol/L: 15.131

Surface and Volume Properties
Accessible surface: 453.116	Positive charged surface: 227.243	Negative charged surface: 225.873	Volume: 226.25
Hydrophobic surface: 346.199	Hydrophilic surface: 106.917

Pharmacophoric Properties
Hydrogen bond donors: 1	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.