MMsINC Database Search


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MMsINC code: MMs00046825

Type: Neutral
Formula: C₁₂H₁₆O₃

SMILES:

O(C(C(OCC)=O)C)c1cc(ccc1)C

InChI:

InChI=1/C12H16O3/c1-4-14-12(13)10(3)15-11-7-5-6-9(2)8-11/h5-8,10H,4H2,1-3H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6596 kcal/mol

Physical Properties
Molecular Weight: 208.257 g/mol	logS: -2.97177	SlogP: 2.32542	Reactive groups: 0

Topological Properties
Globularity: 0.05353	Sterimol/B1: 2.44527	Sterimol/B2: 3.46072	Sterimol/B3: 4.22747
Sterimol/B4: 4.49079	Sterimol/L: 15.4409

Surface and Volume Properties
Accessible surface: 463.915	Positive charged surface: 299.974	Negative charged surface: 163.941	Volume: 214.625
Hydrophobic surface: 379.563	Hydrophilic surface: 84.352

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.