MMsINC Database Search


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MMsINC code: MMs00533165

Type: Neutral
Formula: C₁₀H₈F₄O₄

SMILES:

Fc1cc(ccc1O)C(O)(C(OC)=O)C(F)(F)F

InChI:

InChI=1/C10H8F4O4/c1-18-8(16)9(17,10(12,13)14)5-2-3-7(15)6(11)4-5/h2-4,15,17H,1H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0975 kcal/mol

Physical Properties
Molecular Weight: 268.162 g/mol	logS: -2.58009	SlogP: 2.1856	Reactive groups: 1

Topological Properties
Globularity: 0.198465	Sterimol/B1: 2.38296	Sterimol/B2: 2.85694	Sterimol/B3: 4.7702
Sterimol/B4: 4.86093	Sterimol/L: 12.7995

Surface and Volume Properties
Accessible surface: 414.226	Positive charged surface: 207.886	Negative charged surface: 206.34	Volume: 197.125
Hydrophobic surface: 224.017	Hydrophilic surface: 190.209

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.