MMsINC Database Search


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MMsINC code: MMs02222379

Type: Neutral
Formula: C₁₁H₉FO₃

SMILES:

Fc1ccc(cc1)/C(=C/C=O)/C(OC)=O

InChI:

InChI=1/C11H9FO3/c1-15-11(14)10(6-7-13)8-2-4-9(12)5-3-8/h2-7H,1H3/b10-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8053 kcal/mol

Physical Properties
Molecular Weight: 208.188 g/mol	logS: -2.60955	SlogP: 1.581	Reactive groups: 1

Topological Properties
Globularity: 0.151174	Sterimol/B1: 2.57138	Sterimol/B2: 2.98776	Sterimol/B3: 3.67599
Sterimol/B4: 7.16648	Sterimol/L: 10.8893

Surface and Volume Properties
Accessible surface: 404.586	Positive charged surface: 235.409	Negative charged surface: 169.177	Volume: 187.375
Hydrophobic surface: 307.041	Hydrophilic surface: 97.545

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.