MMsINC Database Search


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

MMsINC code: MMs02344490

Type: Neutral
Formula: C₁₃H₁₄ClNO

SMILES:

ClCCNCc1c2c(ccc1O)cccc2

InChI:

InChI=1/C13H14ClNO/c14-7-8-15-9-12-11-4-2-1-3-10(11)5-6-13(12)16/h1-6,15-16H,7-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5042 kcal/mol

Physical Properties
Molecular Weight: 235.714 g/mol	logS: -3.40659	SlogP: 3.1402	Reactive groups: 1

Topological Properties
Globularity: 0.0819366	Sterimol/B1: 2.88259	Sterimol/B2: 3.07764	Sterimol/B3: 3.12025
Sterimol/B4: 7.0842	Sterimol/L: 13.8793

Surface and Volume Properties
Accessible surface: 459.356	Positive charged surface: 249.16	Negative charged surface: 199.981	Volume: 225.75
Hydrophobic surface: 326.557	Hydrophilic surface: 132.799

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs02344491
NCID-ZINC01719320