MMsINC Database Search


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

MMsINC code: MMs00042848

Type: Ionized
Formula: C₉H₇Cl₂O₂-

SMILES:

Clc1cc(Cl)ccc1CCC(=O)[O-]

InChI:

InChI=1/C9H8Cl2O2/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1,3,5H,2,4H2,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.6608 kcal/mol

Physical Properties
Molecular Weight: 218.059 g/mol	logS: -3.0267	SlogP: 1.67587	Reactive groups: 0

Topological Properties
Globularity: 0.0865104	Sterimol/B1: 2.44143	Sterimol/B2: 2.91902	Sterimol/B3: 3.08247
Sterimol/B4: 6.042	Sterimol/L: 12.8397

Surface and Volume Properties
Accessible surface: 386.771	Positive charged surface: 136.402	Negative charged surface: 250.369	Volume: 181.125
Hydrophobic surface: 288.232	Hydrophilic surface: 98.539

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:

MMs00042847
APOLLO-ZINC00110576