MMsINC Database Search


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MMsINC code: MMs01772532

Type: Neutral
Formula: C₉H₅FO₄

SMILES:

FC1C(=O)c2c(OC1=O)cc(O)cc2

InChI:

InChI=1/C9H5FO4/c10-7-8(12)5-2-1-4(11)3-6(5)14-9(7)13/h1-3,7,11H/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5321 kcal/mol

Physical Properties
Molecular Weight: 196.133 g/mol	logS: -2.55827	SlogP: 1.2519	Reactive groups: 0

Topological Properties
Globularity: 0.044425	Sterimol/B1: 2.79114	Sterimol/B2: 3.00615	Sterimol/B3: 3.02926
Sterimol/B4: 4.81535	Sterimol/L: 10.5462

Surface and Volume Properties
Accessible surface: 341.079	Positive charged surface: 158.559	Negative charged surface: 182.52	Volume: 153.375
Hydrophobic surface: 147.534	Hydrophilic surface: 193.545

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.