MMsINC Database Search


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

MMsINC code: MMs00052537

Type: Ionized
Formula: C₁₃H₈ClO₃-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5843 kcal/mol

Physical Properties
Molecular Weight: 247.657 g/mol	logS: -4.13173	SlogP: 2.4958	Reactive groups: 0

Topological Properties
Globularity: 0.112419	Sterimol/B1: 2.15081	Sterimol/B2: 2.39188	Sterimol/B3: 4.50556
Sterimol/B4: 5.83147	Sterimol/L: 13.672

Surface and Volume Properties
Accessible surface: 439.624	Positive charged surface: 179.022	Negative charged surface: 260.602	Volume: 219.25
Hydrophobic surface: 350.81	Hydrophilic surface: 88.814

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	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:

Parent related molecule:

MMs00052536
APOLLO-ZINC02513169