MMsINC Database Search


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

MMsINC code: MMs03349512

Type: Ionized
Formula: C₁₂H₁₇ClNO+

SMILES:

Clc1ccc2c(CCCC2[NH+](C)C)c1O

InChI:

InChI=1/C12H16ClNO/c1-14(2)11-5-3-4-9-8(11)6-7-10(13)12(9)15/h6-7,11,15H,3-5H2,1-2H3/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6906 kcal/mol

Physical Properties
Molecular Weight: 226.727 g/mol	logS: -2.19169	SlogP: 1.66297	Reactive groups: 0

Topological Properties
Globularity: 0.15213	Sterimol/B1: 1.97794	Sterimol/B2: 3.70472	Sterimol/B3: 4.6786
Sterimol/B4: 5.97494	Sterimol/L: 12.3061

Surface and Volume Properties
Accessible surface: 425.621	Positive charged surface: 296.494	Negative charged surface: 129.127	Volume: 223.875
Hydrophobic surface: 345.548	Hydrophilic surface: 80.073

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

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:

MMs03349511
PUBCHEM-ZINC05689271