MMsINC Database Search


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MMsINC code: MMs02292150

Type: Neutral
Formula: C₁₂H₁₈O₂

SMILES:

OC(C)(C)c1ccccc1C(O)(C)C

InChI:

InChI=1/C12H18O2/c1-11(2,13)9-7-5-6-8-10(9)12(3,4)14/h5-8,13-14H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.856 kcal/mol

Physical Properties
Molecular Weight: 194.274 g/mol	logS: -2.23576	SlogP: 2.7644	Reactive groups: 0

Topological Properties
Globularity: 0.227491	Sterimol/B1: 2.4737	Sterimol/B2: 3.92332	Sterimol/B3: 4.37709
Sterimol/B4: 5.78366	Sterimol/L: 9.70743

Surface and Volume Properties
Accessible surface: 384.031	Positive charged surface: 253.473	Negative charged surface: 130.558	Volume: 204
Hydrophobic surface: 275.361	Hydrophilic surface: 108.67

Pharmacophoric Properties
Hydrogen bond donors: 2	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.