MMsINC Database Search


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MMsINC code: MMs00347836

Type: Neutral
Formula: C₉H₈F₂O₃

SMILES:

Fc1cc(F)ccc1OC(C(O)=O)C

InChI:

InChI=1/C9H8F2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13)/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.563 kcal/mol

Physical Properties
Molecular Weight: 202.156 g/mol	logS: -2.34827	SlogP: 1.8167	Reactive groups: 0

Topological Properties
Globularity: 0.0843372	Sterimol/B1: 2.33032	Sterimol/B2: 2.81805	Sterimol/B3: 3.79535
Sterimol/B4: 5.09749	Sterimol/L: 12.1254

Surface and Volume Properties
Accessible surface: 377.556	Positive charged surface: 188.506	Negative charged surface: 189.049	Volume: 165.375
Hydrophobic surface: 255.916	Hydrophilic surface: 121.64

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00347837
ASINEX-ZINC04519978