MMsINC Database Search


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MMsINC code: MMs00002487

Type: Neutral
Formula: C₉H₈F₂O₂

SMILES:

FC(F)c1ccc(cc1OC)C=O

InChI:

InChI=1/C9H8F2O2/c1-13-8-4-6(5-12)2-3-7(8)9(10)11/h2-5,9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.248 kcal/mol

Physical Properties
Molecular Weight: 186.157 g/mol	logS: -1.94304	SlogP: 2.5408	Reactive groups: 1

Topological Properties
Globularity: 0.0395667	Sterimol/B1: 2.00287	Sterimol/B2: 2.38403	Sterimol/B3: 2.55412
Sterimol/B4: 6.96612	Sterimol/L: 10.3749

Surface and Volume Properties
Accessible surface: 354.676	Positive charged surface: 211.298	Negative charged surface: 143.378	Volume: 160.625
Hydrophobic surface: 223.636	Hydrophilic surface: 131.04

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.