MMsINC Database Search


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

MMsINC code: MMs00718790

Type: Neutral
Formula: C₁₅H₂₁Cl₂NO₃

SMILES:

Clc1cc(Cl)ccc1OCCCC(=O)NCCCOCC

InChI:

InChI=1/C15H21Cl2NO3/c1-2-20-9-4-8-18-15(19)5-3-10-21-14-7-6-12(16)11-13(14)17/h6-7,11H,2-5,8-10H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.6667 kcal/mol

Physical Properties
Molecular Weight: 334.243 g/mol	logS: -3.83172	SlogP: 3.6952	Reactive groups: 0

Topological Properties
Globularity: 0.0091727	Sterimol/B1: 2.3764	Sterimol/B2: 2.37813	Sterimol/B3: 3.23013
Sterimol/B4: 5.84657	Sterimol/L: 23.1779

Surface and Volume Properties
Accessible surface: 642.54	Positive charged surface: 394.257	Negative charged surface: 248.283	Volume: 311.25
Hydrophobic surface: 563.408	Hydrophilic surface: 79.132

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.