MMsINC Database Search


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MMsINC code: MMs01696958

Type: Neutral
Formula: C₁₃H₁₂O₄

SMILES:

o1cccc1COC(=O)c1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2895 kcal/mol

Physical Properties
Molecular Weight: 232.235 g/mol	logS: -3.33646	SlogP: 2.9116	Reactive groups: 0

Topological Properties
Globularity: 0.034382	Sterimol/B1: 1.969	Sterimol/B2: 3.0676	Sterimol/B3: 3.4336
Sterimol/B4: 6.26338	Sterimol/L: 14.9182

Surface and Volume Properties
Accessible surface: 472.877	Positive charged surface: 281.971	Negative charged surface: 190.906	Volume: 220.5
Hydrophobic surface: 404.099	Hydrophilic surface: 68.778

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.