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MMsINC code: MMs01939948

Type: Neutral
Formula: C₁₆H₁₀O₄

SMILES:

O1C=C(\C=C\C(O)=O)C(=O)c2c3c(ccc12)cccc3

InChI:

InChI=1/C16H10O4/c17-14(18)8-6-11-9-20-13-7-5-10-3-1-2-4-12(10)15(13)16(11)19/h1-9H,(H,17,18)/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4783 kcal/mol

Physical Properties
Molecular Weight: 266.252 g/mol	logS: -4.87092	SlogP: 2.9396	Reactive groups: 1

Topological Properties
Globularity: 2.15327e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10296	Sterimol/B3: 3.40336
Sterimol/B4: 6.3824	Sterimol/L: 15.7851

Surface and Volume Properties
Accessible surface: 470.298	Positive charged surface: 217.36	Negative charged surface: 241.866	Volume: 238.25
Hydrophobic surface: 337.733	Hydrophilic surface: 132.565

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

MMs01939949
IBS-ZINC05341139