MMsINC Database Search


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

MMsINC code: MMs03470034

Type: Ionized
Formula: C₁₂H₁₀ClO₄-

SMILES:

Clc1ccccc1CCC(=O)\C=C(/O)\C(=O)[O-]

InChI:

InChI=1/C12H11ClO4/c13-10-4-2-1-3-8(10)5-6-9(14)7-11(15)12(16)17/h1-4,7,15H,5-6H2,(H,16,17)/p-1/b11-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.4036 kcal/mol

Physical Properties
Molecular Weight: 253.661 g/mol	logS: -2.80366	SlogP: 1.03347	Reactive groups: 1

Topological Properties
Globularity: 0.108964	Sterimol/B1: 2.4528	Sterimol/B2: 3.75655	Sterimol/B3: 4.78517
Sterimol/B4: 6.09916	Sterimol/L: 14.3465

Surface and Volume Properties
Accessible surface: 453.307	Positive charged surface: 190.458	Negative charged surface: 262.849	Volume: 221.75
Hydrophobic surface: 292.8	Hydrophilic surface: 160.507

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

MMs03470031
PUBCHEM-ZINC05974359