MMsINC Database Search


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MMsINC code: MMs00743948

Type: Neutral
Formula: C₁₂H₁₆O₃

SMILES:

O(CCCC)c1cc(C(=O)C)c(O)cc1

InChI:

InChI=1/C12H16O3/c1-3-4-7-15-10-5-6-12(14)11(8-10)9(2)13/h5-6,8,14H,3-4,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8182 kcal/mol

Physical Properties
Molecular Weight: 208.257 g/mol	logS: -2.42978	SlogP: 2.7737	Reactive groups: 0

Topological Properties
Globularity: 0.0207087	Sterimol/B1: 2.39407	Sterimol/B2: 2.54971	Sterimol/B3: 3.53739
Sterimol/B4: 5.37984	Sterimol/L: 14.9611

Surface and Volume Properties
Accessible surface: 453.12	Positive charged surface: 303.272	Negative charged surface: 149.848	Volume: 214.375
Hydrophobic surface: 345.533	Hydrophilic surface: 107.587

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.