MMsINC Database Search


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MMsINC code: MMs02878352

Type: Neutral
Formula: C₁₂H₁₈O

SMILES:

OCC(C)c1ccc(cc1)C(C)C

InChI:

InChI=1/C12H18O/c1-9(2)11-4-6-12(7-5-11)10(3)8-13/h4-7,9-10,13H,8H2,1-3H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1293 kcal/mol

Physical Properties
Molecular Weight: 178.275 g/mol	logS: -2.9235	SlogP: 2.9058	Reactive groups: 0

Topological Properties
Globularity: 0.135824	Sterimol/B1: 2.08246	Sterimol/B2: 3.44551	Sterimol/B3: 3.60556
Sterimol/B4: 5.10723	Sterimol/L: 12.6814

Surface and Volume Properties
Accessible surface: 417.279	Positive charged surface: 292.091	Negative charged surface: 125.188	Volume: 204.375
Hydrophobic surface: 309.842	Hydrophilic surface: 107.437

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.