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MMsINC code: MMs00567338

Type: Tautomer
Formula: C₁₂H₁₂O₄

SMILES:

o1cccc1C1CC(=O)C(C(=O)C)=C(O)C1

InChI:

InChI=1/C12H12O4/c1-7(13)12-9(14)5-8(6-10(12)15)11-3-2-4-16-11/h2-4,8,14H,5-6H2,1H3/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.5807 kcal/mol

Physical Properties
Molecular Weight: 220.224 g/mol	logS: -1.81827	SlogP: 2.1272	Reactive groups: 1

Topological Properties
Globularity: 0.0901566	Sterimol/B1: 2.9281	Sterimol/B2: 3.30277	Sterimol/B3: 4.00613
Sterimol/B4: 4.74392	Sterimol/L: 13.8934

Surface and Volume Properties
Accessible surface: 418.761	Positive charged surface: 216.798	Negative charged surface: 201.963	Volume: 204.625
Hydrophobic surface: 308.377	Hydrophilic surface: 110.384

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

MMs00567336
CHEMBLOCK-ZINC04632254