MMsINC Database Search


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MMsINC code: MMs02326452

Type: Neutral
Formula: C₁₂H₁₈O₃

SMILES:

o1c(ccc1C(OCCC)=O)C(C)(C)C

InChI:

InChI=1/C12H18O3/c1-5-8-14-11(13)9-6-7-10(15-9)12(2,3)4/h6-7H,5,8H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.4689 kcal/mol

Physical Properties
Molecular Weight: 210.273 g/mol	logS: -2.96586	SlogP: 3.1439	Reactive groups: 0

Topological Properties
Globularity: 0.0465045	Sterimol/B1: 3.51475	Sterimol/B2: 3.62373	Sterimol/B3: 3.62382
Sterimol/B4: 3.98844	Sterimol/L: 15.3331

Surface and Volume Properties
Accessible surface: 470.33	Positive charged surface: 324.692	Negative charged surface: 145.638	Volume: 221.75
Hydrophobic surface: 349.479	Hydrophilic surface: 120.851

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.