MMsINC Database Search


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MMsINC code: MMs01510619

Type: Neutral
Formula: C₁₅H₁₉Cl₂NO₂

SMILES:

Clc1cc(Cl)ccc1OCC(=O)NC1CCCCC1C

InChI:

InChI=1/C15H19Cl2NO2/c1-10-4-2-3-5-13(10)18-15(19)9-20-14-7-6-11(16)8-12(14)17/h6-8,10,13H,2-5,9H2,1H3,(H,18,19)/t10-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7815 kcal/mol

Physical Properties
Molecular Weight: 316.228 g/mol	logS: -4.74932	SlogP: 4.0671	Reactive groups: 0

Topological Properties
Globularity: 0.051266	Sterimol/B1: 2.31095	Sterimol/B2: 2.97386	Sterimol/B3: 4.2383
Sterimol/B4: 6.66188	Sterimol/L: 17.7551

Surface and Volume Properties
Accessible surface: 557.896	Positive charged surface: 304.463	Negative charged surface: 253.432	Volume: 289.25
Hydrophobic surface: 495.76	Hydrophilic surface: 62.136

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

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.