MMsINC Database Search


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MMsINC code: MMs02253280

Type: Neutral
Formula: C₁₂H₁₈O₂

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4518 kcal/mol

Physical Properties
Molecular Weight: 194.274 g/mol	logS: -2.79448	SlogP: 3.261	Reactive groups: 0

Topological Properties
Globularity: 0.0672459	Sterimol/B1: 2.47247	Sterimol/B2: 3.31751	Sterimol/B3: 4.1167
Sterimol/B4: 4.5044	Sterimol/L: 14.295

Surface and Volume Properties
Accessible surface: 446.614	Positive charged surface: 298.137	Negative charged surface: 148.477	Volume: 212.5
Hydrophobic surface: 351.906	Hydrophilic surface: 94.708

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.