MMsINC Database Search


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MMsINC code: MMs00048252

Type: Neutral
Formula: C₉H₇F₃O₃

SMILES:

FC(F)(F)Oc1ccccc1C(OC)=O

InChI:

InChI=1/C9H7F3O3/c1-14-8(13)6-4-2-3-5-7(6)15-9(10,11)12/h2-5H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9087 kcal/mol

Physical Properties
Molecular Weight: 220.146 g/mol	logS: -2.95594	SlogP: 2.7917	Reactive groups: 0

Topological Properties
Globularity: 0.0296177	Sterimol/B1: 2.635	Sterimol/B2: 2.64158	Sterimol/B3: 4.65831
Sterimol/B4: 5.55305	Sterimol/L: 10.8498

Surface and Volume Properties
Accessible surface: 384.95	Positive charged surface: 197.298	Negative charged surface: 187.652	Volume: 170.5
Hydrophobic surface: 237.951	Hydrophilic surface: 146.999

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.