MMsINC Database Search


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MMsINC code: MMs00605058

Type: Neutral
Formula: C₁₄H₉F₃O₅

SMILES:

FC(F)(F)C=1Oc2c(C(=O)C=1)c(OC)c1c(occ1)c2OC

InChI:

InChI=1/C14H9F3O5/c1-19-10-6-3-4-21-11(6)13(20-2)12-9(10)7(18)5-8(22-12)14(15,16)17/h3-5H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7147 kcal/mol

Physical Properties
Molecular Weight: 314.215 g/mol	logS: -5.40967	SlogP: 3.8912	Reactive groups: 1

Topological Properties
Globularity: 0.0733135	Sterimol/B1: 2.08313	Sterimol/B2: 2.48858	Sterimol/B3: 3.5453
Sterimol/B4: 8.79921	Sterimol/L: 12.7681

Surface and Volume Properties
Accessible surface: 478.691	Positive charged surface: 248.845	Negative charged surface: 224.564	Volume: 243.625
Hydrophobic surface: 313.286	Hydrophilic surface: 165.405

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.