MMsINC Database Search


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MMsINC code: MMs00471248

Type: Tautomer
Formula: C₁₂H₁₆O₆

SMILES:

OC=1CC(CC(=O)C=1C(CC(O)=O)C(O)=O)(C)C

InChI:

InChI=1/C12H16O6/c1-12(2)4-7(13)10(8(14)5-12)6(11(17)18)3-9(15)16/h6,13H,3-5H2,1-2H3,(H,15,16)(H,17,18)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9744 kcal/mol

Physical Properties
Molecular Weight: 256.254 g/mol	logS: -0.88635	SlogP: 1.3631	Reactive groups: 1

Topological Properties
Globularity: 0.163158	Sterimol/B1: 2.93599	Sterimol/B2: 3.49749	Sterimol/B3: 4.59311
Sterimol/B4: 4.6572	Sterimol/L: 13.2423

Surface and Volume Properties
Accessible surface: 432.637	Positive charged surface: 274.459	Negative charged surface: 158.178	Volume: 225.875
Hydrophobic surface: 184.833	Hydrophilic surface: 247.804

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	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

search links for this molecule:

Parent related molecule:

MMs00471247
AURORAFEINCHEMIE-ZINC04816154