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MMsINC code: MMs01535991

Type: Tautomer
Formula: C₁₂H₉ClO₃

SMILES:

Clc1cc2C=C(COc2cc1)\C=C\C(O)=O

InChI:

InChI=1/C12H9ClO3/c13-10-2-3-11-9(6-10)5-8(7-16-11)1-4-12(14)15/h1-6H,7H2,(H,14,15)/b4-1+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2376 kcal/mol

Physical Properties
Molecular Weight: 236.654 g/mol	logS: -3.30902	SlogP: 2.7566	Reactive groups: 0

Topological Properties
Globularity: 0.00969768	Sterimol/B1: 2.34374	Sterimol/B2: 2.76736	Sterimol/B3: 3.37134
Sterimol/B4: 4.47798	Sterimol/L: 15.1052

Surface and Volume Properties
Accessible surface: 428.001	Positive charged surface: 201.201	Negative charged surface: 226.8	Volume: 207.375
Hydrophobic surface: 303.136	Hydrophilic surface: 124.865

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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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Parent related molecule:

MMs01535990
ENAMINE-ZINC04218923