MMsINC Database Search


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

MMsINC code: MMs00832267

Type: Neutral
Formula: C₂₀H₁₈ClNO₂

SMILES:

Clc1ccc(-n2c(ccc2CCC(O)=O)-c2ccc(cc2)C)cc1

InChI:

InChI=1/C20H18ClNO2/c1-14-2-4-15(5-3-14)19-12-10-18(11-13-20(23)24)22(19)17-8-6-16(21)7-9-17/h2-10,12H,11,13H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4112 kcal/mol

Physical Properties
Molecular Weight: 339.822 g/mol	logS: -5.21507	SlogP: 5.12329	Reactive groups: 0

Topological Properties
Globularity: 0.0742785	Sterimol/B1: 2.63336	Sterimol/B2: 4.34808	Sterimol/B3: 5.34347
Sterimol/B4: 7.08833	Sterimol/L: 16.3341

Surface and Volume Properties
Accessible surface: 580.699	Positive charged surface: 299.76	Negative charged surface: 280.939	Volume: 324.75
Hydrophobic surface: 476.031	Hydrophilic surface: 104.668

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00832268
CHEMDIV-ZINC00094861