MMsINC Database Search


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MMsINC code: MMs02252662

Type: Neutral
Formula: C₁₂H₁₈O₂

SMILES:

O(CCO)c1cc(ccc1C)C(C)C

InChI:

InChI=1/C12H18O2/c1-9(2)11-5-4-10(3)12(8-11)14-7-6-13/h4-5,8-9,13H,6-7H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7812 kcal/mol

Physical Properties
Molecular Weight: 194.274 g/mol	logS: -2.89755	SlogP: 2.48952	Reactive groups: 0

Topological Properties
Globularity: 0.0941915	Sterimol/B1: 2.39388	Sterimol/B2: 3.55431	Sterimol/B3: 3.69015
Sterimol/B4: 6.99386	Sterimol/L: 12.5525

Surface and Volume Properties
Accessible surface: 442.874	Positive charged surface: 322.817	Negative charged surface: 120.057	Volume: 212.25
Hydrophobic surface: 351.822	Hydrophilic surface: 91.052

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.