MMsINC Database Search


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

MMsINC code: MMs01618466

Type: Neutral
Formula: C₁₇H₁₈ClNO₃

SMILES:

Clc1ccc(OCC(=O)NC(C)c2ccccc2OC)cc1

InChI:

InChI=1/C17H18ClNO3/c1-12(15-5-3-4-6-16(15)21-2)19-17(20)11-22-14-9-7-13(18)8-10-14/h3-10,12H,11H2,1-2H3,(H,19,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8475 kcal/mol

Physical Properties
Molecular Weight: 319.788 g/mol	logS: -4.48761	SlogP: 3.7003	Reactive groups: 0

Topological Properties
Globularity: 0.0434584	Sterimol/B1: 2.17829	Sterimol/B2: 3.28314	Sterimol/B3: 5.4165
Sterimol/B4: 6.28482	Sterimol/L: 18.3755

Surface and Volume Properties
Accessible surface: 591.218	Positive charged surface: 338.363	Negative charged surface: 252.855	Volume: 302.25
Hydrophobic surface: 524.244	Hydrophilic surface: 66.974

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