MMsINC Database Search


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

MMsINC code: MMs03063126

Type: Ionized
Formula: C₁₁H₁₄ClFN+

SMILES:

Clc1cc(F)ccc1C1[NH2+]CCCC1

InChI:

InChI=1/C11H13ClFN/c12-10-7-8(13)4-5-9(10)11-3-1-2-6-14-11/h4-5,7,11,14H,1-3,6H2/p+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.5738 kcal/mol

Physical Properties
Molecular Weight: 214.691 g/mol	logS: -2.88441	SlogP: 2.363	Reactive groups: 0

Topological Properties
Globularity: 0.0882984	Sterimol/B1: 2.40359	Sterimol/B2: 2.47666	Sterimol/B3: 3.52389
Sterimol/B4: 5.9292	Sterimol/L: 12.5074

Surface and Volume Properties
Accessible surface: 399.211	Positive charged surface: 242.151	Negative charged surface: 157.06	Volume: 203.75
Hydrophobic surface: 369.813	Hydrophilic surface: 29.398

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs03063125
PUBCHEM-ZINC03734761