MMsINC Database Search


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

MMsINC code: MMs01403500

Type: Neutral
Formula: C₁₂H₁₆ClNO₃

SMILES:

ClCC(=O)Nc1cc(OCC)c(OCC)cc1

InChI:

InChI=1/C12H16ClNO3/c1-3-16-10-6-5-9(14-12(15)8-13)7-11(10)17-4-2/h5-7H,3-4,8H2,1-2H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4855 kcal/mol

Physical Properties
Molecular Weight: 257.717 g/mol	logS: -3.10743	SlogP: 2.6613	Reactive groups: 1

Topological Properties
Globularity: 0.0319632	Sterimol/B1: 2.53376	Sterimol/B2: 2.56121	Sterimol/B3: 2.89898
Sterimol/B4: 8.90572	Sterimol/L: 14.6299

Surface and Volume Properties
Accessible surface: 505.507	Positive charged surface: 325.502	Negative charged surface: 180.005	Volume: 241.125
Hydrophobic surface: 334.307	Hydrophilic surface: 171.2

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.