MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03156259

Type: Neutral
Formula: C₁₅H₂₁Cl₂NO₃

SMILES:

Clc1cc(Cl)ccc1OCC(=O)NCCCOCCCC

InChI:

InChI=1/C15H21Cl2NO3/c1-2-3-8-20-9-4-7-18-15(19)11-21-14-6-5-12(16)10-13(14)17/h5-6,10H,2-4,7-9,11H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.317 kcal/mol

Physical Properties
Molecular Weight: 334.243 g/mol	logS: -4.46502	SlogP: 3.6952	Reactive groups: 0

Topological Properties
Globularity: 0.00895605	Sterimol/B1: 2.37551	Sterimol/B2: 2.37801	Sterimol/B3: 3.30015
Sterimol/B4: 5.78593	Sterimol/L: 23.1394

Surface and Volume Properties
Accessible surface: 638.155	Positive charged surface: 386.948	Negative charged surface: 251.208	Volume: 309.625
Hydrophobic surface: 555.672	Hydrophilic surface: 82.483

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.