MMsINC Database Search


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MMsINC code: MMs00055583

Type: Neutral
Formula: C₈H₇FO₃

SMILES:

Fc1cc(cc(OC)c1O)C=O

InChI:

InChI=1/C8H7FO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-4,11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2124 kcal/mol

Physical Properties
Molecular Weight: 170.139 g/mol	logS: -1.3744	SlogP: 1.3524	Reactive groups: 1

Topological Properties
Globularity: 0.0269228	Sterimol/B1: 2.34364	Sterimol/B2: 2.40427	Sterimol/B3: 3.67031
Sterimol/B4: 5.4	Sterimol/L: 10.3415

Surface and Volume Properties
Accessible surface: 337.37	Positive charged surface: 216.704	Negative charged surface: 120.666	Volume: 145.625
Hydrophobic surface: 218.704	Hydrophilic surface: 118.666

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.