MMsINC Database Search


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MMsINC code: MMs00137980

Type: Neutral
Formula: C₁₀H₇ClFNO

SMILES:

ClCC(=O)c1c2cc(F)ccc2[nH]c1

InChI:

InChI=1/C10H7ClFNO/c11-4-10(14)8-5-13-9-2-1-6(12)3-7(8)9/h1-3,5,13H,4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.1009 kcal/mol

Physical Properties
Molecular Weight: 211.623 g/mol	logS: -3.03995	SlogP: 2.7285	Reactive groups: 1

Topological Properties
Globularity: 0.011394	Sterimol/B1: 2.37414	Sterimol/B2: 2.37596	Sterimol/B3: 3.86798
Sterimol/B4: 4.46458	Sterimol/L: 12.4758

Surface and Volume Properties
Accessible surface: 378.56	Positive charged surface: 157.186	Negative charged surface: 215.287	Volume: 178.375
Hydrophobic surface: 231.15	Hydrophilic surface: 147.41

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