MMsINC Database Search


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MMsINC code: MMs01742827

Type: Neutral
Formula: C₁₃H₁₄O₃

SMILES:

O=C(C)c1ccc(cc1CC(=O)C)C(=O)C

InChI:

InChI=1/C13H14O3/c1-8(14)6-12-7-11(9(2)15)4-5-13(12)10(3)16/h4-5,7H,6H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8301 kcal/mol

Physical Properties
Molecular Weight: 218.252 g/mol	logS: -2.38316	SlogP: 2.22327	Reactive groups: 1

Topological Properties
Globularity: 0.0577747	Sterimol/B1: 2.50357	Sterimol/B2: 2.82553	Sterimol/B3: 3.43471
Sterimol/B4: 7.19767	Sterimol/L: 12.7093

Surface and Volume Properties
Accessible surface: 431.923	Positive charged surface: 249.914	Negative charged surface: 182.009	Volume: 215.875
Hydrophobic surface: 342.201	Hydrophilic surface: 89.722

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.