MMsINC Database Search


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MMsINC code: MMs02740719

Type: Neutral
Formula: C₁₀H₅ClFNO₂

SMILES:

Clc1nc2c(cc(F)cc2)c(c1)C(O)=O

InChI:

InChI=1/C10H5ClFNO2/c11-9-4-7(10(14)15)6-3-5(12)1-2-8(6)13-9/h1-4H,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6663 kcal/mol

Physical Properties
Molecular Weight: 225.606 g/mol	logS: -3.28335	SlogP: 2.7255	Reactive groups: 0

Topological Properties
Globularity: 0.00030995	Sterimol/B1: 2.097	Sterimol/B2: 2.12586	Sterimol/B3: 4.03719
Sterimol/B4: 6.02045	Sterimol/L: 10.6699

Surface and Volume Properties
Accessible surface: 375.39	Positive charged surface: 147.546	Negative charged surface: 222.309	Volume: 178
Hydrophobic surface: 258.906	Hydrophilic surface: 116.484

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

MMs02740720
PUBCHEM-ZINC00875143