MMsINC Database Search


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

MMsINC code: MMs03539314

Type: Neutral
Formula: C₁₁H₁₅ClO₄

SMILES:

Clc1ccc(OCC(CO)(CO)CO)cc1

InChI:

InChI=1/C11H15ClO4/c12-9-1-3-10(4-2-9)16-8-11(5-13,6-14)7-15/h1-4,13-15H,5-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1958 kcal/mol

Physical Properties
Molecular Weight: 246.69 g/mol	logS: -1.51282	SlogP: 0.6821	Reactive groups: 0

Topological Properties
Globularity: 0.170721	Sterimol/B1: 2.5195	Sterimol/B2: 4.5507	Sterimol/B3: 4.55763
Sterimol/B4: 5.17181	Sterimol/L: 14.417

Surface and Volume Properties
Accessible surface: 458.13	Positive charged surface: 293.559	Negative charged surface: 164.571	Volume: 223.875
Hydrophobic surface: 327.283	Hydrophilic surface: 130.847

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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:

Ions/Tautomers related molecules: no related molecules available.