MMsINC Database Search


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

MMsINC code: MMs02269143

Type: Ionized
Formula: C₁₅H₂₀Cl₂NO₂-

SMILES:

ClCCN(CCCl)c1ccc(cc1)CCCCC(=O)[O-]

InChI:

InChI=1/C15H21Cl2NO2/c16-9-11-18(12-10-17)14-7-5-13(6-8-14)3-1-2-4-15(19)20/h5-8H,1-4,9-12H2,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.216 kcal/mol

Physical Properties
Molecular Weight: 317.236 g/mol	logS: -4.04653	SlogP: 2.43327	Reactive groups: 1

Topological Properties
Globularity: 0.0554588	Sterimol/B1: 3.34526	Sterimol/B2: 3.42071	Sterimol/B3: 3.93758
Sterimol/B4: 7.26137	Sterimol/L: 17.2197

Surface and Volume Properties
Accessible surface: 585.133	Positive charged surface: 307.737	Negative charged surface: 277.397	Volume: 301.875
Hydrophobic surface: 334.641	Hydrophilic surface: 250.492

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	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:

Parent related molecule:

MMs02269142
NCID-ZINC01621196