MMsINC Database Search


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MMsINC code: MMs02823820

Type: Neutral
Formula: C₁₁H₁₅ClO₄

SMILES:

Clc1ccccc1OCC(CO)(CO)CO

InChI:

InChI=1/C11H15ClO4/c12-9-3-1-2-4-10(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)=51.9627 kcal/mol

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

Topological Properties
Globularity: 0.176323	Sterimol/B1: 2.52221	Sterimol/B2: 4.55246	Sterimol/B3: 4.55589
Sterimol/B4: 6.37528	Sterimol/L: 13.2268

Surface and Volume Properties
Accessible surface: 452.647	Positive charged surface: 290.94	Negative charged surface: 161.707	Volume: 223.875
Hydrophobic surface: 321.088	Hydrophilic surface: 131.559

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

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Ions/Tautomers related molecules: no related molecules available.