MMsINC Database Search


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

MMsINC code: MMs02547057

Type: Ionized
Formula: C₁₃H₇Cl₂O₂-

SMILES:

Clc1cc(cc(Cl)c1)-c1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C13H8Cl2O2/c14-11-5-10(6-12(15)7-11)8-2-1-3-9(4-8)13(16)17/h1-7H,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2339 kcal/mol

Physical Properties
Molecular Weight: 266.103 g/mol	logS: -5.50969	SlogP: 3.0239	Reactive groups: 0

Topological Properties
Globularity: 0.0669956	Sterimol/B1: 2.4357	Sterimol/B2: 2.76545	Sterimol/B3: 4.19479
Sterimol/B4: 6.38062	Sterimol/L: 13.1235

Surface and Volume Properties
Accessible surface: 451.755	Positive charged surface: 142.039	Negative charged surface: 306.19	Volume: 223.875
Hydrophobic surface: 360.725	Hydrophilic surface: 91.03

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:

MMs02547056
OAKWOOD-ZINC02581027