MMsINC Database Search


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MMsINC code: MMs02546783

Type: Neutral
Formula: C₁₃H₁₂O₄

SMILES:

o1c(ccc1C=O)COc1ccc(OC)cc1

InChI:

InChI=1/C13H12O4/c1-15-10-2-4-11(5-3-10)16-9-13-7-6-12(8-14)17-13/h2-8H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2887 kcal/mol

Physical Properties
Molecular Weight: 232.235 g/mol	logS: -3.16414	SlogP: 2.9461	Reactive groups: 1

Topological Properties
Globularity: 0.0512778	Sterimol/B1: 2.32142	Sterimol/B2: 3.94044	Sterimol/B3: 4.0325
Sterimol/B4: 4.93193	Sterimol/L: 16.5137

Surface and Volume Properties
Accessible surface: 473.503	Positive charged surface: 299.902	Negative charged surface: 173.601	Volume: 218.875
Hydrophobic surface: 371.63	Hydrophilic surface: 101.873

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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Ions/Tautomers related molecules: no related molecules available.