MMsINC Database Search


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MMsINC code: MMs01427413

Type: Neutral
Formula: C₁₂H₁₅Cl₂NO₂

SMILES:

Clc1cc(cc(Cl)c1O)C(=O)NCCC(C)C

InChI:

InChI=1/C12H15Cl2NO2/c1-7(2)3-4-15-12(17)8-5-9(13)11(16)10(14)6-8/h5-7,16H,3-4H2,1-2H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1156 kcal/mol

Physical Properties
Molecular Weight: 276.163 g/mol	logS: -4.19706	SlogP: 3.4749	Reactive groups: 0

Topological Properties
Globularity: 0.0291977	Sterimol/B1: 2.42349	Sterimol/B2: 3.05557	Sterimol/B3: 3.59026
Sterimol/B4: 6.0481	Sterimol/L: 15.4497

Surface and Volume Properties
Accessible surface: 499.173	Positive charged surface: 254.065	Negative charged surface: 245.107	Volume: 246.125
Hydrophobic surface: 374.015	Hydrophilic surface: 125.158

Pharmacophoric Properties
Hydrogen bond donors: 2	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.