MMsINC Database Search


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

MMsINC code: MMs00052536

Type: Neutral
Formula: C₁₃H₉ClO₃

SMILES:

Clc1ccccc1Oc1ccc(cc1)C(O)=O

InChI:

InChI=1/C13H9ClO3/c14-11-3-1-2-4-12(11)17-10-7-5-9(6-8-10)13(15)16/h1-8H,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7179 kcal/mol

Physical Properties
Molecular Weight: 248.665 g/mol	logS: -3.87128	SlogP: 3.8305	Reactive groups: 0

Topological Properties
Globularity: 0.101451	Sterimol/B1: 2.52797	Sterimol/B2: 3.46282	Sterimol/B3: 3.94366
Sterimol/B4: 6.39014	Sterimol/L: 14.003

Surface and Volume Properties
Accessible surface: 446.024	Positive charged surface: 212.606	Negative charged surface: 233.417	Volume: 220.875
Hydrophobic surface: 347.972	Hydrophilic surface: 98.052

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs00052537
APOLLO-ZINC02513169