MMsINC Database Search


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MMsINC code: MMs02544963

Type: Neutral
Formula: C₉H₈F₂O₃

SMILES:

FC(F)Oc1ccc(cc1)C(OC)=O

InChI:

InChI=1/C9H8F2O3/c1-13-8(12)6-2-4-7(5-3-6)14-9(10)11/h2-5,9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7555 kcal/mol

Physical Properties
Molecular Weight: 202.156 g/mol	logS: -1.90086	SlogP: 2.4945	Reactive groups: 0

Topological Properties
Globularity: 0.0206422	Sterimol/B1: 2.50518	Sterimol/B2: 2.63845	Sterimol/B3: 2.63869
Sterimol/B4: 4.90717	Sterimol/L: 12.9063

Surface and Volume Properties
Accessible surface: 376.569	Positive charged surface: 218.804	Negative charged surface: 157.765	Volume: 168
Hydrophobic surface: 248.209	Hydrophilic surface: 128.36

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.