MMsINC Database Search


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MMsINC code: MMs01398330

Type: Neutral
Formula: C₁₆H₁₉Cl₂NO₂

SMILES:

Clc1c(OCC(=O)NCCC=2CCCCC=2)cccc1Cl

InChI:

InChI=1/C16H19Cl2NO2/c17-13-7-4-8-14(16(13)18)21-11-15(20)19-10-9-12-5-2-1-3-6-12/h4-5,7-8H,1-3,6,9-11H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9442 kcal/mol

Physical Properties
Molecular Weight: 328.239 g/mol	logS: -5.04376	SlogP: 4.3789	Reactive groups: 0

Topological Properties
Globularity: 0.0346999	Sterimol/B1: 2.51844	Sterimol/B2: 3.22463	Sterimol/B3: 3.65658
Sterimol/B4: 6.36069	Sterimol/L: 19.2129

Surface and Volume Properties
Accessible surface: 587.876	Positive charged surface: 337.938	Negative charged surface: 249.938	Volume: 300.875
Hydrophobic surface: 522.364	Hydrophilic surface: 65.512

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.