MMsINC Database Search


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MMsINC code: MMs00493661

Type: Neutral
Formula: C₁₃H₁₂O₄

SMILES:

O1c2c(cc(C(=O)C)c(O)c2C)C(=CC1=O)C

InChI:

InChI=1/C13H12O4/c1-6-4-11(15)17-13-7(2)12(16)10(8(3)14)5-9(6)13/h4-5,16H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9636 kcal/mol

Physical Properties
Molecular Weight: 232.235 g/mol	logS: -3.21219	SlogP: 2.22552	Reactive groups: 0

Topological Properties
Globularity: 0.0324978	Sterimol/B1: 1.97457	Sterimol/B2: 2.38166	Sterimol/B3: 2.68444
Sterimol/B4: 8.14746	Sterimol/L: 11.8491

Surface and Volume Properties
Accessible surface: 427.51	Positive charged surface: 246.526	Negative charged surface: 180.983	Volume: 214.875
Hydrophobic surface: 296.932	Hydrophilic surface: 130.578

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Ions/Tautomers related molecules: no related molecules available.