MMsINC Database Search


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

MMsINC code: MMs02219686

Type: Neutral
Formula: C₁₄H₈Cl₂O₃

SMILES:

Clc1cc(C(=O)c2ccc(Cl)cc2)c(cc1)C(O)=O

InChI:

InChI=1/C14H8Cl2O3/c15-9-3-1-8(2-4-9)13(17)12-7-10(16)5-6-11(12)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)=61.7782 kcal/mol

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

Topological Properties
Globularity: 0.182324	Sterimol/B1: 3.09856	Sterimol/B2: 4.32466	Sterimol/B3: 5.13929
Sterimol/B4: 5.88894	Sterimol/L: 13.2973

Surface and Volume Properties
Accessible surface: 475.541	Positive charged surface: 176.183	Negative charged surface: 299.358	Volume: 242.5
Hydrophobic surface: 370.92	Hydrophilic surface: 104.621

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

MMs02219687
NCID-ZINC01556150