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MMsINC code: MMs03078849

Type: Tautomer
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)=79.1879 kcal/mol

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

Topological Properties
Globularity: 0.0507313	Sterimol/B1: 2.61911	Sterimol/B2: 3.05904	Sterimol/B3: 3.45657
Sterimol/B4: 5.03693	Sterimol/L: 13.6845

Surface and Volume Properties
Accessible surface: 433.355	Positive charged surface: 223.253	Negative charged surface: 210.102	Volume: 200.625
Hydrophobic surface: 254.742	Hydrophilic surface: 178.613

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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Parent related molecule:

MMs03078848
PUBCHEM-ZINC03869724