MMsINC Database Search


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MMsINC code: MMs00048282

Type: Neutral
Formula: C₆H₅ClFNO

SMILES:

Clc1cc(F)c(N)cc1O

InChI:

InChI=1/C6H5ClFNO/c7-3-1-4(8)5(9)2-6(3)10/h1-2,10H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.925 kcal/mol

Physical Properties
Molecular Weight: 161.563 g/mol	logS: -1.77308	SlogP: 1.7669	Reactive groups: 0

Topological Properties
Globularity: 0.0100843	Sterimol/B1: 2.13115	Sterimol/B2: 2.24318	Sterimol/B3: 2.53924
Sterimol/B4: 5.24853	Sterimol/L: 9.68876

Surface and Volume Properties
Accessible surface: 304.991	Positive charged surface: 145.383	Negative charged surface: 159.608	Volume: 127.625
Hydrophobic surface: 200.564	Hydrophilic surface: 104.427

Pharmacophoric Properties
Hydrogen bond donors: 2	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.