MMsINC Database Search


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MMsINC code: MMs02546784

Type: Neutral
Formula: C₁₂H₈F₂O₃

SMILES:

Fc1cc(F)ccc1OCc1oc(cc1)C=O

InChI:

InChI=1/C12H8F2O3/c13-8-1-4-12(11(14)5-8)16-7-10-3-2-9(6-15)17-10/h1-6H,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4941 kcal/mol

Physical Properties
Molecular Weight: 238.189 g/mol	logS: -3.70372	SlogP: 3.2157	Reactive groups: 1

Topological Properties
Globularity: 0.06925	Sterimol/B1: 2.43669	Sterimol/B2: 3.60737	Sterimol/B3: 4.09823
Sterimol/B4: 5.134	Sterimol/L: 14.7986

Surface and Volume Properties
Accessible surface: 437.04	Positive charged surface: 216.343	Negative charged surface: 220.696	Volume: 201.25
Hydrophobic surface: 348.105	Hydrophilic surface: 88.935

Pharmacophoric Properties
Hydrogen bond donors: 0	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.