MMsINC Database Search


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MMsINC code: MMs02350777

Type: Neutral
Formula: C₁₄H₁₉Cl₂NO₂

SMILES:

ClCCN(CCCl)c1ccc(cc1)CCC(OC)=O

InChI:

InChI=1/C14H19Cl2NO2/c1-19-14(18)7-4-12-2-5-13(6-3-12)17(10-8-15)11-9-16/h2-3,5-6H,4,7-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.148 kcal/mol

Physical Properties
Molecular Weight: 304.217 g/mol	logS: -3.16797	SlogP: 3.07617	Reactive groups: 1

Topological Properties
Globularity: 0.0510093	Sterimol/B1: 2.54534	Sterimol/B2: 3.9229	Sterimol/B3: 5.60253
Sterimol/B4: 5.6099	Sterimol/L: 16.4024

Surface and Volume Properties
Accessible surface: 560.537	Positive charged surface: 326.568	Negative charged surface: 233.969	Volume: 287.25
Hydrophobic surface: 360.264	Hydrophilic surface: 200.273

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.