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MMsINC code: MMs03078848

Type: Neutral
Formula: C₁₂H₁₀O₄

SMILES:

OC(=O)C(=O)\C=C\CC(=O)c1ccccc1

InChI:

InChI=1/C12H10O4/c13-10(9-5-2-1-3-6-9)7-4-8-11(14)12(15)16/h1-6,8H,7H2,(H,15,16)/b8-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1351 kcal/mol

Physical Properties
Molecular Weight: 218.208 g/mol	logS: -2.40472	SlogP: 1.4693	Reactive groups: 1

Topological Properties
Globularity: 0.0327717	Sterimol/B1: 2.69568	Sterimol/B2: 3.40678	Sterimol/B3: 3.49122
Sterimol/B4: 4.15281	Sterimol/L: 15.7178

Surface and Volume Properties
Accessible surface: 438.284	Positive charged surface: 223.212	Negative charged surface: 215.072	Volume: 203.25
Hydrophobic surface: 253.247	Hydrophilic surface: 185.037

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

MMs03078851
PUBCHEM-ZINC03869724