MMsINC Database Search


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

MMsINC code: MMs00709900

Type: Neutral
Formula: C₁₀H₁₂ClNO₂

SMILES:

Clc1ccc(cc1)C(=O)NCCCO

InChI:

InChI=1/C10H12ClNO2/c11-9-4-2-8(3-5-9)10(14)12-6-1-7-13/h2-5,13H,1,6-7H2,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.6349 kcal/mol

Physical Properties
Molecular Weight: 213.664 g/mol	logS: -2.26453	SlogP: 1.4522	Reactive groups: 0

Topological Properties
Globularity: 0.0151719	Sterimol/B1: 2.37452	Sterimol/B2: 2.37667	Sterimol/B3: 2.62261
Sterimol/B4: 5.29896	Sterimol/L: 15.6242

Surface and Volume Properties
Accessible surface: 428.326	Positive charged surface: 240.753	Negative charged surface: 187.574	Volume: 197.375
Hydrophobic surface: 332.735	Hydrophilic surface: 95.591

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: no related molecules available.