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MMsINC code: MMs00004368

Type: Tautomer
Formula: C₁₅H₁₁ClO₃

SMILES:

Clc1cc(C(=O)\C=C(\O)/c2ccccc2)c(O)cc1

InChI:

InChI=1/C15H11ClO3/c16-11-6-7-13(17)12(8-11)15(19)9-14(18)10-4-2-1-3-5-10/h1-9,17-18H/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0564 kcal/mol

Physical Properties
Molecular Weight: 274.703 g/mol	logS: -4.00993	SlogP: 3.8274	Reactive groups: 1

Topological Properties
Globularity: 0.0623488	Sterimol/B1: 2.7428	Sterimol/B2: 3.25402	Sterimol/B3: 3.27104
Sterimol/B4: 6.44825	Sterimol/L: 13.7725

Surface and Volume Properties
Accessible surface: 478.01	Positive charged surface: 233.482	Negative charged surface: 244.529	Volume: 245
Hydrophobic surface: 383.89	Hydrophilic surface: 94.12

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Parent related molecule:

MMs00004364
ACROSORGANICS-ZINC00130030