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MMsINC code: MMs03749339

Type: Neutral
Formula: C₁₂H₁₃ClO₅

SMILES:

Clc1cc(cc(OCC)c1OC(C(O)=O)C)C=O

InChI:

InChI=1/C12H13ClO5/c1-3-17-10-5-8(6-14)4-9(13)11(10)18-7(2)12(15)16/h4-7H,3H2,1-2H3,(H,15,16)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7118 kcal/mol

Physical Properties
Molecular Weight: 272.684 g/mol	logS: -2.8763	SlogP: 2.4031	Reactive groups: 1

Topological Properties
Globularity: 0.057893	Sterimol/B1: 2.23583	Sterimol/B2: 2.72864	Sterimol/B3: 2.94519
Sterimol/B4: 9.31788	Sterimol/L: 12.461

Surface and Volume Properties
Accessible surface: 471.948	Positive charged surface: 275.646	Negative charged surface: 196.301	Volume: 235.25
Hydrophobic surface: 277.606	Hydrophilic surface: 194.342

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03749340
PUBCHEM-ZINC06464458