MMsINC Database Search


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

MMsINC code: MMs00125351

Type: Neutral
Formula: C₁₁H₁₀ClNO₂

SMILES:

ClC1=CC(Oc2c1ccc(NCC)c2)=O

InChI:

InChI=1/C11H10ClNO2/c1-2-13-7-3-4-8-9(12)6-11(14)15-10(8)5-7/h3-6,13H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9918 kcal/mol

Physical Properties
Molecular Weight: 223.659 g/mol	logS: -3.7255	SlogP: 2.6171	Reactive groups: 0

Topological Properties
Globularity: 0.0124526	Sterimol/B1: 2.37495	Sterimol/B2: 2.37607	Sterimol/B3: 3.6913
Sterimol/B4: 4.97429	Sterimol/L: 13.5701

Surface and Volume Properties
Accessible surface: 414.168	Positive charged surface: 218.705	Negative charged surface: 195.463	Volume: 198.125
Hydrophobic surface: 303.932	Hydrophilic surface: 110.236

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.