MMsINC Database Search


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MMsINC code: MMs00861322

Type: Neutral
Formula: C₁₉H₁₉Cl₂NO₂

SMILES:

Clc1cc(Cl)ccc1OCc1cc(ccc1)C(=O)N1CCCCC1

InChI:

InChI=1/C19H19Cl2NO2/c20-16-7-8-18(17(21)12-16)24-13-14-5-4-6-15(11-14)19(23)22-9-2-1-3-10-22/h4-8,11-12H,1-3,9-10,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3483 kcal/mol

Physical Properties
Molecular Weight: 364.272 g/mol	logS: -5.46603	SlogP: 5.4649	Reactive groups: 0

Topological Properties
Globularity: 0.0876861	Sterimol/B1: 2.18733	Sterimol/B2: 2.89791	Sterimol/B3: 5.47885
Sterimol/B4: 7.22506	Sterimol/L: 17.6645

Surface and Volume Properties
Accessible surface: 616.477	Positive charged surface: 327.734	Negative charged surface: 288.743	Volume: 332.25
Hydrophobic surface: 578.65	Hydrophilic surface: 37.827

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.