MMsINC Database Search


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MMsINC code: MMs00135313

Type: Neutral
Formula: C₁₃H₁₅Cl₂NO₂

SMILES:

Clc1cc(Cl)ccc1OC(C(=O)N1CCCC1)C

InChI:

InChI=1/C13H15Cl2NO2/c1-9(13(17)16-6-2-3-7-16)18-12-5-4-10(14)8-11(12)15/h4-5,8-9H,2-3,6-7H2,1H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1895 kcal/mol

Physical Properties
Molecular Weight: 288.174 g/mol	logS: -3.85001	SlogP: 3.3831	Reactive groups: 0

Topological Properties
Globularity: 0.0698744	Sterimol/B1: 2.2261	Sterimol/B2: 3.69674	Sterimol/B3: 4.87968
Sterimol/B4: 5.37663	Sterimol/L: 15.5113

Surface and Volume Properties
Accessible surface: 503.752	Positive charged surface: 260.022	Negative charged surface: 243.73	Volume: 254.5
Hydrophobic surface: 450.575	Hydrophilic surface: 53.177

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.