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MMsINC code: MMs02817071

Type: Neutral
Formula: C₁₂H₉ClO₅

SMILES:

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

InChI:

InChI=1/C12H9ClO5/c13-8-3-1-7(2-4-8)10(15)5-9(14)6-11(16)12(17)18/h1-6,14-15H,(H,17,18)/b9-6-,10-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7665 kcal/mol

Physical Properties
Molecular Weight: 268.652 g/mol	logS: -2.77972	SlogP: 2.3345	Reactive groups: 1

Topological Properties
Globularity: 0.00233003	Sterimol/B1: 2.23263	Sterimol/B2: 2.2875	Sterimol/B3: 2.7991
Sterimol/B4: 5.30023	Sterimol/L: 16.8047

Surface and Volume Properties
Accessible surface: 460.747	Positive charged surface: 201.46	Negative charged surface: 259.288	Volume: 220.375
Hydrophobic surface: 275.525	Hydrophilic surface: 185.222

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs02817072
PUBCHEM-ZINC01633289