MMsINC Database Search


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MMsINC code: MMs02893447

Type: Neutral
Formula: C₇H₅FO₃

SMILES:

Fc1cc(O)c(O)cc1C=O

InChI:

InChI=1/C7H5FO3/c8-5-2-7(11)6(10)1-4(5)3-9/h1-3,10-11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.8328 kcal/mol

Physical Properties
Molecular Weight: 156.112 g/mol	logS: -0.96207	SlogP: 1.0494	Reactive groups: 1

Topological Properties
Globularity: 0.0204974	Sterimol/B1: 2.097	Sterimol/B2: 2.32039	Sterimol/B3: 2.50842
Sterimol/B4: 5.15145	Sterimol/L: 9.81313

Surface and Volume Properties
Accessible surface: 306.112	Positive charged surface: 178.598	Negative charged surface: 127.515	Volume: 126.625
Hydrophobic surface: 148.94	Hydrophilic surface: 157.172

Pharmacophoric Properties
Hydrogen bond donors: 2	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.