MMsINC Database Search


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

MMsINC code: MMs00135442

Type: Neutral
Formula: C₁₄H₁₈ClNO₃

SMILES:

Clc1ccc(OC(C(=O)NCC2OCCC2)C)cc1

InChI:

InChI=1/C14H18ClNO3/c1-10(19-12-6-4-11(15)5-7-12)14(17)16-9-13-3-2-8-18-13/h4-7,10,13H,2-3,8-9H2,1H3,(H,16,17)/t10-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5035 kcal/mol

Physical Properties
Molecular Weight: 283.755 g/mol	logS: -3.36435	SlogP: 2.4025	Reactive groups: 0

Topological Properties
Globularity: 0.0654669	Sterimol/B1: 1.969	Sterimol/B2: 3.53941	Sterimol/B3: 4.26315
Sterimol/B4: 5.46115	Sterimol/L: 17.678

Surface and Volume Properties
Accessible surface: 538.147	Positive charged surface: 329.622	Negative charged surface: 208.525	Volume: 266.375
Hydrophobic surface: 461.087	Hydrophilic surface: 77.06

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.