MMsINC Database Search


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

MMsINC code: MMs03567141

Type: Neutral
Formula: C₁₁H₁₄ClNO₃

SMILES:

Clc1cc(cc(OC)c1OCC)C(=O)NC

InChI:

InChI=1/C11H14ClNO3/c1-4-16-10-8(12)5-7(11(14)13-2)6-9(10)15-3/h5-6H,4H2,1-3H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6602 kcal/mol

Physical Properties
Molecular Weight: 243.69 g/mol	logS: -2.69327	SlogP: 2.1069	Reactive groups: 0

Topological Properties
Globularity: 0.0295177	Sterimol/B1: 2.58393	Sterimol/B2: 2.89825	Sterimol/B3: 4.08583
Sterimol/B4: 6.52117	Sterimol/L: 14.1149

Surface and Volume Properties
Accessible surface: 464.951	Positive charged surface: 321.037	Negative charged surface: 143.914	Volume: 226.75
Hydrophobic surface: 378.299	Hydrophilic surface: 86.652

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.