MMsINC Database Search


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

MMsINC code: MMs00111925

Type: Neutral
Formula: C₁₄H₈Cl₂O₃

SMILES:

Clc1cc(ccc1Cl)C(=O)c1ccccc1C(O)=O

InChI:

InChI=1/C14H8Cl2O3/c15-11-6-5-8(7-12(11)16)13(17)9-3-1-2-4-10(9)14(18)19/h1-7H,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2934 kcal/mol

Physical Properties
Molecular Weight: 295.121 g/mol	logS: -4.89567	SlogP: 3.9226	Reactive groups: 0

Topological Properties
Globularity: 0.19853	Sterimol/B1: 2.67563	Sterimol/B2: 4.47142	Sterimol/B3: 4.64944
Sterimol/B4: 6.62329	Sterimol/L: 13.2997

Surface and Volume Properties
Accessible surface: 465.629	Positive charged surface: 179.389	Negative charged surface: 286.24	Volume: 243
Hydrophobic surface: 361.081	Hydrophilic surface: 104.548

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00111926
ASINEX-ZINC00295442