MMsINC Database Search


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MMsINC code: MMs02636085

Type: Neutral
Formula: C₁₁H₉F₃O₃

SMILES:

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

InChI:

InChI=1/C11H9F3O3/c1-16-10(15)7-4-8-2-5-9(6-3-8)17-11(12,13)14/h2-7H,1H3/b7-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8629 kcal/mol

Physical Properties
Molecular Weight: 246.184 g/mol	logS: -3.46176	SlogP: 3.1913	Reactive groups: 0

Topological Properties
Globularity: 0.0118438	Sterimol/B1: 2.46826	Sterimol/B2: 2.63729	Sterimol/B3: 2.63892
Sterimol/B4: 5.14147	Sterimol/L: 15.4024

Surface and Volume Properties
Accessible surface: 438.029	Positive charged surface: 207.089	Negative charged surface: 230.939	Volume: 198.75
Hydrophobic surface: 273.032	Hydrophilic surface: 164.997

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.