MMsINC Database Search


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MMsINC code: MMs02306171

Type: Neutral
Formula: C₁₂H₁₆O₃

SMILES:

O(C)c1ccc(cc1)C(C(OC)=O)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1185 kcal/mol

Physical Properties
Molecular Weight: 208.257 g/mol	logS: -2.282	SlogP: 2.1458	Reactive groups: 0

Topological Properties
Globularity: 0.13198	Sterimol/B1: 2.2331	Sterimol/B2: 3.13719	Sterimol/B3: 4.22512
Sterimol/B4: 5.80742	Sterimol/L: 14.2955

Surface and Volume Properties
Accessible surface: 436.086	Positive charged surface: 322.724	Negative charged surface: 113.362	Volume: 212.125
Hydrophobic surface: 369.993	Hydrophilic surface: 66.093

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.