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MMsINC code: MMs01771846

Type: Neutral
Formula: C₁₁H₈O₄

SMILES:

Oc1c2c(C(=O)C=C(C)C2=O)c(O)cc1

InChI:

InChI=1/C11H8O4/c1-5-4-8(14)9-6(12)2-3-7(13)10(9)11(5)15/h2-4,12-13H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5595 kcal/mol

Physical Properties
Molecular Weight: 204.181 g/mol	logS: -1.94241	SlogP: 1.4231	Reactive groups: 1

Topological Properties
Globularity: 0.019028	Sterimol/B1: 2.14924	Sterimol/B2: 2.49874	Sterimol/B3: 4.37864
Sterimol/B4: 4.99088	Sterimol/L: 11.1901

Surface and Volume Properties
Accessible surface: 370.666	Positive charged surface: 215.489	Negative charged surface: 155.178	Volume: 178.875
Hydrophobic surface: 217.525	Hydrophilic surface: 153.141

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.