MMsINC Database Search


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MMsINC code: MMs00971452

Type: Neutral
Formula: C₁₆H₉FO₄

SMILES:

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

InChI:

InChI=1/C16H9FO4/c17-11-4-1-9(2-5-11)15(19)13-7-10-3-6-12(18)8-14(10)21-16(13)20/h1-8,18H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4198 kcal/mol

Physical Properties
Molecular Weight: 284.242 g/mol	logS: -4.81287	SlogP: 2.7166	Reactive groups: 1

Topological Properties
Globularity: 0.062198	Sterimol/B1: 3.11853	Sterimol/B2: 3.35931	Sterimol/B3: 3.84368
Sterimol/B4: 4.87259	Sterimol/L: 15.1945

Surface and Volume Properties
Accessible surface: 480.654	Positive charged surface: 224.893	Negative charged surface: 255.762	Volume: 243.5
Hydrophobic surface: 343.81	Hydrophilic surface: 136.844

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.