MMsINC Database Search


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MMsINC code: MMs02325148

Type: Neutral
Formula: C₁₂H₁₆O₃

SMILES:

O(CC(OCC(C)C)=O)c1ccccc1

InChI:

InChI=1/C12H16O3/c1-10(2)8-15-12(13)9-14-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5305 kcal/mol

Physical Properties
Molecular Weight: 208.257 g/mol	logS: -2.57418	SlogP: 2.2646	Reactive groups: 1

Topological Properties
Globularity: 0.0246579	Sterimol/B1: 2.43499	Sterimol/B2: 3.29863	Sterimol/B3: 3.57134
Sterimol/B4: 4.42932	Sterimol/L: 15.9339

Surface and Volume Properties
Accessible surface: 462.903	Positive charged surface: 300.89	Negative charged surface: 162.014	Volume: 215.125
Hydrophobic surface: 374.568	Hydrophilic surface: 88.335

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.