MMsINC Database Search


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MMsINC code: MMs02542882

Type: Neutral
Formula: C₁₄H₁₁F₃O₄

SMILES:

FC(F)(F)c1cc(OCc2oc(cc2)C(OC)=O)ccc1

InChI:

InChI=1/C14H11F3O4/c1-19-13(18)12-6-5-11(21-12)8-20-10-4-2-3-9(7-10)14(15,16)17/h2-7H,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4178 kcal/mol

Physical Properties
Molecular Weight: 300.232 g/mol	logS: -4.54593	SlogP: 4.2419	Reactive groups: 0

Topological Properties
Globularity: 0.07298	Sterimol/B1: 2.75974	Sterimol/B2: 2.77301	Sterimol/B3: 4.64824
Sterimol/B4: 5.78965	Sterimol/L: 16.4799

Surface and Volume Properties
Accessible surface: 520.474	Positive charged surface: 262.6	Negative charged surface: 257.874	Volume: 247
Hydrophobic surface: 346.836	Hydrophilic surface: 173.638

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.