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MMsINC code: MMs02547136

Type: Neutral
Formula: C₁₁H₈O₄

SMILES:

O1C=C(C(O)=O)C(=O)c2cc(ccc12)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.4806 kcal/mol

Physical Properties
Molecular Weight: 204.181 g/mol	logS: -2.96114	SlogP: 1.53862	Reactive groups: 1

Topological Properties
Globularity: 0.00768361	Sterimol/B1: 2.10021	Sterimol/B2: 2.51266	Sterimol/B3: 2.94268
Sterimol/B4: 5.39155	Sterimol/L: 13.0167

Surface and Volume Properties
Accessible surface: 381.473	Positive charged surface: 201.248	Negative charged surface: 180.224	Volume: 181.375
Hydrophobic surface: 255.121	Hydrophilic surface: 126.352

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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Ions/Tautomers related molecules

MMs02547137
OAKWOOD-ZINC02583687