MMsINC Database Search


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MMsINC code: MMs01728073

Type: Neutral
Formula: C₁₂H₁₄O₃

SMILES:

O(C(=O)CCCC(=O)c1ccccc1)C

InChI:

InChI=1/C12H14O3/c1-15-12(14)9-5-8-11(13)10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.4588 kcal/mol

Physical Properties
Molecular Weight: 206.241 g/mol	logS: -2.06357	SlogP: 2.2126	Reactive groups: 1

Topological Properties
Globularity: 0.0142837	Sterimol/B1: 2.37532	Sterimol/B2: 2.37632	Sterimol/B3: 3.85948
Sterimol/B4: 3.90528	Sterimol/L: 16.1932

Surface and Volume Properties
Accessible surface: 447.494	Positive charged surface: 297.423	Negative charged surface: 150.071	Volume: 208.75
Hydrophobic surface: 370.546	Hydrophilic surface: 76.948

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.