MMsINC Database Search


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MMsINC code: MMs02380320

Type: Neutral
Formula: C₁₂H₁₆O₃

SMILES:

Oc1ccc(cc1)C(OCCC(C)C)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4703 kcal/mol

Physical Properties
Molecular Weight: 208.257 g/mol	logS: -2.96408	SlogP: 2.5951	Reactive groups: 0

Topological Properties
Globularity: 0.0316165	Sterimol/B1: 2.42919	Sterimol/B2: 2.82128	Sterimol/B3: 3.62127
Sterimol/B4: 4.97154	Sterimol/L: 15.3678

Surface and Volume Properties
Accessible surface: 455.119	Positive charged surface: 296.227	Negative charged surface: 158.892	Volume: 214.125
Hydrophobic surface: 325.198	Hydrophilic surface: 129.921

Pharmacophoric Properties
Hydrogen bond donors: 1	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.