MMsINC Database Search


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

MMsINC code: MMs00626841

Type: Neutral
Formula: C₁₉H₁₈ClNO₂

SMILES:

Clc1ccccc1OCCn1c2c(cccc2CC)c(c1)C=O

InChI:

InChI=1/C19H18ClNO2/c1-2-14-6-5-7-16-15(13-22)12-21(19(14)16)10-11-23-18-9-4-3-8-17(18)20/h3-9,12-13H,2,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8541 kcal/mol

Physical Properties
Molecular Weight: 327.811 g/mol	logS: -4.8296	SlogP: 5.01497	Reactive groups: 1

Topological Properties
Globularity: 0.14631	Sterimol/B1: 2.12196	Sterimol/B2: 3.20349	Sterimol/B3: 5.40803
Sterimol/B4: 8.76944	Sterimol/L: 14.8024

Surface and Volume Properties
Accessible surface: 577.468	Positive charged surface: 302.121	Negative charged surface: 269.387	Volume: 313.5
Hydrophobic surface: 479.651	Hydrophilic surface: 97.817

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.