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MMsINC code: MMs01248137

Type: Neutral
Formula: C₁₁H₁₃ClO₄

SMILES:

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

InChI:

InChI=1/C11H13ClO4/c1-3-4-16-10-8(12)5-7(11(13)14)6-9(10)15-2/h5-6H,3-4H2,1-2H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0671 kcal/mol

Physical Properties
Molecular Weight: 244.674 g/mol	logS: -2.71831	SlogP: 2.8356	Reactive groups: 0

Topological Properties
Globularity: 0.0469732	Sterimol/B1: 2.17119	Sterimol/B2: 3.67312	Sterimol/B3: 4.80039
Sterimol/B4: 5.82935	Sterimol/L: 14.143

Surface and Volume Properties
Accessible surface: 460.773	Positive charged surface: 293.112	Negative charged surface: 167.661	Volume: 218.375
Hydrophobic surface: 330.665	Hydrophilic surface: 130.108

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

MMs01248138
ENAMINE-ZINC02140790