MMsINC Database Search


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

MMsINC code: MMs00585780

Type: Neutral
Formula: C₁₇H₁₆ClNO₂

SMILES:

Clc1ccccc1C(=O)NCC1OCCc2c1cccc2

InChI:

InChI=1/C17H16ClNO2/c18-15-8-4-3-7-14(15)17(20)19-11-16-13-6-2-1-5-12(13)9-10-21-16/h1-8,16H,9-11H2,(H,19,20)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9179 kcal/mol

Physical Properties
Molecular Weight: 301.773 g/mol	logS: -4.35971	SlogP: 3.47927	Reactive groups: 0

Topological Properties
Globularity: 0.0305918	Sterimol/B1: 2.92492	Sterimol/B2: 3.27589	Sterimol/B3: 3.50767
Sterimol/B4: 6.21412	Sterimol/L: 16.2693

Surface and Volume Properties
Accessible surface: 534.024	Positive charged surface: 299.666	Negative charged surface: 234.358	Volume: 282.625
Hydrophobic surface: 496.55	Hydrophilic surface: 37.474

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.