MMsINC Database Search


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MMsINC code: MMs02664841

Type: Neutral
Formula: C₁₆H₁₅Cl₂NO₂

SMILES:

Clc1cc(cc(Cl)c1OCC)C(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C16H15Cl2NO2/c1-3-21-15-13(17)8-11(9-14(15)18)16(20)19-12-6-4-10(2)5-7-12/h4-9H,3H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7353 kcal/mol

Physical Properties
Molecular Weight: 324.207 g/mol	logS: -5.67496	SlogP: 4.95282	Reactive groups: 0

Topological Properties
Globularity: 0.0176925	Sterimol/B1: 2.58592	Sterimol/B2: 3.56326	Sterimol/B3: 4.01918
Sterimol/B4: 5.24562	Sterimol/L: 18.1887

Surface and Volume Properties
Accessible surface: 558.106	Positive charged surface: 277.351	Negative charged surface: 280.755	Volume: 292.125
Hydrophobic surface: 491.178	Hydrophilic surface: 66.928

Pharmacophoric Properties
Hydrogen bond donors: 1	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.