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MMsINC code: MMs01248135

Type: Neutral
Formula: C₁₂H₁₅ClO₄

SMILES:

Clc1cc(cc(OCC)c1OCCC)C(O)=O

InChI:

InChI=1/C12H15ClO4/c1-3-5-17-11-9(13)6-8(12(14)15)7-10(11)16-4-2/h6-7H,3-5H2,1-2H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7944 kcal/mol

Physical Properties
Molecular Weight: 258.701 g/mol	logS: -3.04552	SlogP: 3.2257	Reactive groups: 0

Topological Properties
Globularity: 0.0528699	Sterimol/B1: 2.19383	Sterimol/B2: 3.74878	Sterimol/B3: 4.71913
Sterimol/B4: 7.12688	Sterimol/L: 14.1555

Surface and Volume Properties
Accessible surface: 491.916	Positive charged surface: 301.73	Negative charged surface: 190.186	Volume: 235.875
Hydrophobic surface: 337.905	Hydrophilic surface: 154.011

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01248136
ENAMINE-ZINC02140786