MMsINC Database Search


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MMsINC code: MMs00489041

Type: Neutral
Formula: C₉H₂F₄O₃

SMILES:

Fc1c(F)c(F)c2OC(=O)C=C(O)c2c1F

InChI:

InChI=1/C9H2F4O3/c10-5-4-2(14)1-3(15)16-9(4)8(13)7(12)6(5)11/h1,14H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4268 kcal/mol

Physical Properties
Molecular Weight: 234.104 g/mol	logS: -3.625	SlogP: 2.0609	Reactive groups: 0

Topological Properties
Globularity: 2.3028e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09838	Sterimol/B3: 3.97873
Sterimol/B4: 4.36032	Sterimol/L: 10.3391

Surface and Volume Properties
Accessible surface: 340.86	Positive charged surface: 138.773	Negative charged surface: 202.087	Volume: 155.625
Hydrophobic surface: 237.433	Hydrophilic surface: 103.427

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.