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MMsINC code: MMs02308428

Type: Tautomer
Formula: C₁₂H₁₂O₃

SMILES:

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

InChI:

InChI=1/C12H12O3/c1-9(13)7-11(14)8-12(15)10-5-3-2-4-6-10/h2-6,8,15H,7H2,1H3/b12-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0277 kcal/mol

Physical Properties
Molecular Weight: 204.225 g/mol	logS: -2.09032	SlogP: 2.1337	Reactive groups: 1

Topological Properties
Globularity: 0.0803179	Sterimol/B1: 2.77254	Sterimol/B2: 3.38451	Sterimol/B3: 3.53175
Sterimol/B4: 5.69111	Sterimol/L: 12.2345

Surface and Volume Properties
Accessible surface: 422.279	Positive charged surface: 254.628	Negative charged surface: 167.651	Volume: 200.5
Hydrophobic surface: 334.18	Hydrophilic surface: 88.099

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

search links for this molecule:

Parent related molecule:

MMs02308424
NCID-ZINC01672357