MMsINC Database Search


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

MMsINC code: MMs02709238

Type: Neutral
Formula: C₁₇H₁₈ClNO₂

SMILES:

Clc1cc(OC(C(=O)NCCc2ccccc2)C)ccc1

InChI:

InChI=1/C17H18ClNO2/c1-13(21-16-9-5-8-15(18)12-16)17(20)19-11-10-14-6-3-2-4-7-14/h2-9,12-13H,10-11H2,1H3,(H,19,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.664 kcal/mol

Physical Properties
Molecular Weight: 303.789 g/mol	logS: -4.4987	SlogP: 3.46617	Reactive groups: 0

Topological Properties
Globularity: 0.0528171	Sterimol/B1: 2.0609	Sterimol/B2: 2.87282	Sterimol/B3: 5.21335
Sterimol/B4: 5.56152	Sterimol/L: 18.4995

Surface and Volume Properties
Accessible surface: 577.428	Positive charged surface: 304.441	Negative charged surface: 272.986	Volume: 295.75
Hydrophobic surface: 507.963	Hydrophilic surface: 69.465

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

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.