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MMsINC code: MMs00567337

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/h2-4,8,12H,5-6H2,1H3/t8-,12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.4554 kcal/mol

Physical Properties
Molecular Weight: 220.224 g/mol	logS: -1.71661	SlogP: 1.5004	Reactive groups: 0

Topological Properties
Globularity: 0.0900773	Sterimol/B1: 3.04305	Sterimol/B2: 3.11173	Sterimol/B3: 3.66669
Sterimol/B4: 4.60237	Sterimol/L: 14.0114

Surface and Volume Properties
Accessible surface: 417.94	Positive charged surface: 221.305	Negative charged surface: 196.635	Volume: 201
Hydrophobic surface: 315.261	Hydrophilic surface: 102.679

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Parent related molecule:

MMs00567336
CHEMBLOCK-ZINC04632254