MMsINC Database Search


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

MMsINC code: MMs01279205

Type: Ionized
Formula: C₁₃H₁₆ClO₄-

SMILES:

Clc1cc(cc(OC)c1OCCC(C)C)C(=O)[O-]

InChI:

InChI=1/C13H17ClO4/c1-8(2)4-5-18-12-10(14)6-9(13(15)16)7-11(12)17-3/h6-8H,4-5H2,1-3H3,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.74 kcal/mol

Physical Properties
Molecular Weight: 271.72 g/mol	logS: -4.0092	SlogP: 2.137	Reactive groups: 0

Topological Properties
Globularity: 0.0671853	Sterimol/B1: 2.17912	Sterimol/B2: 4.07214	Sterimol/B3: 4.7306
Sterimol/B4: 6.40818	Sterimol/L: 14.8491

Surface and Volume Properties
Accessible surface: 499.816	Positive charged surface: 296.664	Negative charged surface: 203.153	Volume: 252
Hydrophobic surface: 365.803	Hydrophilic surface: 134.013

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01279204
ENAMINE-ZINC02656382