MMsINC Database Search


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MMsINC code: MMs00486376

Type: Neutral
Formula: C₁₃H₈O₄

SMILES:

O1C2=C(C(=O)C=C1C)C(Oc1c2cccc1)=O

InChI:

InChI=1/C13H8O4/c1-7-6-9(14)11-12(16-7)8-4-2-3-5-10(8)17-13(11)15/h2-6H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9167 kcal/mol

Physical Properties
Molecular Weight: 228.203 g/mol	logS: -4.24613	SlogP: 1.8198	Reactive groups: 1

Topological Properties
Globularity: 0.0136299	Sterimol/B1: 2.21433	Sterimol/B2: 2.49688	Sterimol/B3: 2.56973
Sterimol/B4: 6.95976	Sterimol/L: 12.3246

Surface and Volume Properties
Accessible surface: 404.064	Positive charged surface: 210.557	Negative charged surface: 193.507	Volume: 199.375
Hydrophobic surface: 303.041	Hydrophilic surface: 101.023

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.