MMsINC Database Search


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

MMsINC code: MMs03070396

Type: Neutral
Formula: C₂₂H₁₆ClNO₃

SMILES:

Clc1ccc(cc1)-c1[nH]c2c(cc(Oc3ccccc3)cc2)c1CC(O)=O

InChI:

InChI=1/C22H16ClNO3/c23-15-8-6-14(7-9-15)22-19(13-21(25)26)18-12-17(10-11-20(18)24-22)27-16-4-2-1-3-5-16/h1-12,24H,13H2,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3638 kcal/mol

Physical Properties
Molecular Weight: 377.827 g/mol	logS: -6.61783	SlogP: 5.90767	Reactive groups: 0

Topological Properties
Globularity: 0.0979923	Sterimol/B1: 2.74592	Sterimol/B2: 5.02919	Sterimol/B3: 5.4848
Sterimol/B4: 5.76979	Sterimol/L: 18.9948

Surface and Volume Properties
Accessible surface: 636.247	Positive charged surface: 315.812	Negative charged surface: 317.371	Volume: 345.625
Hydrophobic surface: 526.222	Hydrophilic surface: 110.025

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03070397
PUBCHEM-ZINC03752695