MMsINC Database Search


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MMsINC code: MMs02331028

Type: Neutral
Formula: C₁₂H₁₀ClNO

SMILES:

Clc1cc(nc2c1cc(cc2)C(=O)C)C

InChI:

InChI=1/C12H10ClNO/c1-7-5-11(13)10-6-9(8(2)15)3-4-12(10)14-7/h3-6H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4447 kcal/mol

Physical Properties
Molecular Weight: 219.671 g/mol	logS: -3.33337	SlogP: 3.39922	Reactive groups: 0

Topological Properties
Globularity: 0.0126606	Sterimol/B1: 2.37554	Sterimol/B2: 2.5119	Sterimol/B3: 3.34455
Sterimol/B4: 6.17807	Sterimol/L: 13.417

Surface and Volume Properties
Accessible surface: 417.06	Positive charged surface: 202.79	Negative charged surface: 208.677	Volume: 201.75
Hydrophobic surface: 357.062	Hydrophilic surface: 59.998

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.