MMsINC Database Search


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MMsINC code: MMs02339190

Type: Neutral
Formula: C₁₃H₈F₂O₃

SMILES:

Fc1cc(ccc1O)C(=O)c1cc(F)c(O)cc1

InChI:

InChI=1/C13H8F2O3/c14-9-5-7(1-3-11(9)16)13(18)8-2-4-12(17)10(15)6-8/h1-6,16-17H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5321 kcal/mol

Physical Properties
Molecular Weight: 250.2 g/mol	logS: -3.32375	SlogP: 2.607	Reactive groups: 0

Topological Properties
Globularity: 0.0335997	Sterimol/B1: 2.20495	Sterimol/B2: 3.04352	Sterimol/B3: 3.18335
Sterimol/B4: 5.48532	Sterimol/L: 13.3895

Surface and Volume Properties
Accessible surface: 424.606	Positive charged surface: 206.791	Negative charged surface: 217.814	Volume: 206.25
Hydrophobic surface: 290.572	Hydrophilic surface: 134.034

Pharmacophoric Properties
Hydrogen bond donors: 2	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.