MMsINC Database Search


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

MMsINC code: MMs00623379

Type: Neutral
Formula: C₂₀H₁₈ClNO₂

SMILES:

Clc1c(cccc1-n1c(ccc1CCC(O)=O)-c1ccccc1)C

InChI:

InChI=1/C20H18ClNO2/c1-14-6-5-9-18(20(14)21)22-16(11-13-19(23)24)10-12-17(22)15-7-3-2-4-8-15/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)=91.816 kcal/mol

Physical Properties
Molecular Weight: 339.822 g/mol	logS: -4.90162	SlogP: 5.12329	Reactive groups: 0

Topological Properties
Globularity: 0.161006	Sterimol/B1: 2.40506	Sterimol/B2: 2.99894	Sterimol/B3: 5.85
Sterimol/B4: 9.1569	Sterimol/L: 15.3047

Surface and Volume Properties
Accessible surface: 566.118	Positive charged surface: 306.795	Negative charged surface: 259.323	Volume: 324.375
Hydrophobic surface: 463.893	Hydrophilic surface: 102.225

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

MMs00623380
CHEMBRIDGE-ZINC00462290