MMsINC Database Search


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

MMsINC code: MMs01892414

Type: Neutral
Formula: C₁₁H₁₁ClO₄

SMILES:

Clc1ccc(cc1)CC(CC(O)=O)C(O)=O

InChI:

InChI=1/C11H11ClO4/c12-9-3-1-7(2-4-9)5-8(11(15)16)6-10(13)14/h1-4,8H,5-6H2,(H,13,14)(H,15,16)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.942 kcal/mol

Physical Properties
Molecular Weight: 242.658 g/mol	logS: -1.78428	SlogP: 2.05797	Reactive groups: 0

Topological Properties
Globularity: 0.11121	Sterimol/B1: 2.71387	Sterimol/B2: 3.38932	Sterimol/B3: 4.05716
Sterimol/B4: 4.59803	Sterimol/L: 14.2326

Surface and Volume Properties
Accessible surface: 423.667	Positive charged surface: 224.388	Negative charged surface: 199.279	Volume: 208.125
Hydrophobic surface: 275.83	Hydrophilic surface: 147.837

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01892415
IBS-ZINC04771972