MMsINC Database Search


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MMsINC code: MMs02251356

Type: Neutral
Formula: C₁₂H₁₈O

SMILES:

OC(CCCc1ccccc1)(C)C

InChI:

InChI=1/C12H18O/c1-12(2,13)10-6-9-11-7-4-3-5-8-11/h3-5,7-8,13H,6,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5332 kcal/mol

Physical Properties
Molecular Weight: 178.275 g/mol	logS: -2.58878	SlogP: 2.78017	Reactive groups: 0

Topological Properties
Globularity: 0.0944273	Sterimol/B1: 3.20748	Sterimol/B2: 3.47335	Sterimol/B3: 3.52468
Sterimol/B4: 3.89339	Sterimol/L: 13.4972

Surface and Volume Properties
Accessible surface: 421.471	Positive charged surface: 274.773	Negative charged surface: 146.698	Volume: 202.375
Hydrophobic surface: 347.006	Hydrophilic surface: 74.465

Pharmacophoric Properties
Hydrogen bond donors: 1	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.