MMsINC Database Search


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

MMsINC code: MMs03912387

Type: Neutral
Formula: C₉H₁₀ClNO₂

SMILES:

Clc1cc(NC(=O)CC)c(O)cc1

InChI:

InChI=1/C9H10ClNO2/c1-2-9(13)11-7-5-6(10)3-4-8(7)12/h3-5,12H,2H2,1H3,(H,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2478 kcal/mol

Physical Properties
Molecular Weight: 199.637 g/mol	logS: -2.16844	SlogP: 2.3941	Reactive groups: 0

Topological Properties
Globularity: 0.0380533	Sterimol/B1: 2.54235	Sterimol/B2: 3.1305	Sterimol/B3: 4.78485
Sterimol/B4: 4.78658	Sterimol/L: 12.3295

Surface and Volume Properties
Accessible surface: 394.844	Positive charged surface: 218.797	Negative charged surface: 176.047	Volume: 179.5
Hydrophobic surface: 286.835	Hydrophilic surface: 108.009

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.