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MMsINC code: MMs00755227

Type: Neutral
Formula: C₁₃H₁₀O₄

SMILES:

o1cccc1C(=O)\C=C(/O)\c1ccccc1O

InChI:

InChI=1/C13H10O4/c14-10-5-2-1-4-9(10)11(15)8-12(16)13-6-3-7-17-13/h1-8,14-15H/b11-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4231 kcal/mol

Physical Properties
Molecular Weight: 230.219 g/mol	logS: -3.02721	SlogP: 2.767	Reactive groups: 1

Topological Properties
Globularity: 0.00740068	Sterimol/B1: 2.1545	Sterimol/B2: 2.56331	Sterimol/B3: 2.60424
Sterimol/B4: 5.91484	Sterimol/L: 14.5172

Surface and Volume Properties
Accessible surface: 438.201	Positive charged surface: 228.264	Negative charged surface: 209.937	Volume: 211.125
Hydrophobic surface: 334.419	Hydrophilic surface: 103.782

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

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Ions/Tautomers related molecules

MMs00755228 CHEMBRIDGE-ZINC03876304	MMs00755229 CHEMBRIDGE-ZINC03876304	MMs00755230 CHEMBRIDGE-ZINC03876304
MMs00755231 CHEMBRIDGE-ZINC03876304