MMsINC Database Search


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MMsINC code: MMs03031924

Type: Neutral
Formula: C₁₁H₁₅ClO₃

SMILES:

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

InChI:

InChI=1/C11H15ClO3/c1-11(6-13,7-14)8-15-10-4-2-9(12)3-5-10/h2-5,13-14H,6-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6256 kcal/mol

Physical Properties
Molecular Weight: 230.691 g/mol	logS: -2.04257	SlogP: 1.7097	Reactive groups: 0

Topological Properties
Globularity: 0.124837	Sterimol/B1: 2.29948	Sterimol/B2: 3.03084	Sterimol/B3: 4.63307
Sterimol/B4: 5.81264	Sterimol/L: 14.4134

Surface and Volume Properties
Accessible surface: 447.818	Positive charged surface: 274.298	Negative charged surface: 173.521	Volume: 216.25
Hydrophobic surface: 342.667	Hydrophilic surface: 105.151

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.