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MMsINC code: MMs03401492

Type: Neutral
Formula: C₁₃H₁₁ClO₄

SMILES:

Clc1ccc(cc1)\C=C(/C(=C\C(O)=O)/C)\C(O)=O

InChI:

InChI=1/C13H11ClO4/c1-8(6-12(15)16)11(13(17)18)7-9-2-4-10(14)5-3-9/h2-7H,1H3,(H,15,16)(H,17,18)/b8-6+,11-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7284 kcal/mol

Physical Properties
Molecular Weight: 266.68 g/mol	logS: -3.43604	SlogP: 2.8389	Reactive groups: 0

Topological Properties
Globularity: 0.0471646	Sterimol/B1: 2.13376	Sterimol/B2: 2.7414	Sterimol/B3: 3.53617
Sterimol/B4: 5.7909	Sterimol/L: 15.6524

Surface and Volume Properties
Accessible surface: 459.959	Positive charged surface: 210.342	Negative charged surface: 249.616	Volume: 234.5
Hydrophobic surface: 299.863	Hydrophilic surface: 160.096

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs03401493
PUBCHEM-ZINC05823241