MMsINC Database Search


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MMsINC code: MMs00593915

Type: Neutral
Formula: C₁₂H₁₀F₄O₄

SMILES:

FC(F)(C(F)F)C1(Oc2c(ccc(OC)c2)C(=O)C1)O

InChI:

InChI=1/C12H10F4O4/c1-19-6-2-3-7-8(17)5-11(18,20-9(7)4-6)12(15,16)10(13)14/h2-4,10,18H,5H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3999 kcal/mol

Physical Properties
Molecular Weight: 294.2 g/mol	logS: -2.90618	SlogP: 3.0892	Reactive groups: 0

Topological Properties
Globularity: 0.057255	Sterimol/B1: 2.81715	Sterimol/B2: 3.10909	Sterimol/B3: 3.38646
Sterimol/B4: 6.10742	Sterimol/L: 13.2837

Surface and Volume Properties
Accessible surface: 443.318	Positive charged surface: 221.011	Negative charged surface: 222.307	Volume: 219.625
Hydrophobic surface: 240.111	Hydrophilic surface: 203.207

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.