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MMsINC code: MMs03128852

Type: Neutral
Formula: C₁₈H₁₅ClO₅

SMILES:

Clc1cc(cc(C(=O)\C=C\c2ccc(OC)cc2)c1O)CC(O)=O

InChI:

InChI=1/C18H15ClO5/c1-24-13-5-2-11(3-6-13)4-7-16(20)14-8-12(10-17(21)22)9-15(19)18(14)23/h2-9,23H,10H2,1H3,(H,21,22)/b7-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2486 kcal/mol

Physical Properties
Molecular Weight: 346.766 g/mol	logS: -4.4171	SlogP: 3.57737	Reactive groups: 1

Topological Properties
Globularity: 0.0217785	Sterimol/B1: 2.46694	Sterimol/B2: 3.71488	Sterimol/B3: 4.05595
Sterimol/B4: 7.19062	Sterimol/L: 17.0468

Surface and Volume Properties
Accessible surface: 593.393	Positive charged surface: 326.933	Negative charged surface: 266.46	Volume: 306.375
Hydrophobic surface: 424.156	Hydrophilic surface: 169.237

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs03128853
PUBCHEM-ZINC04528858