MMsINC Database Search


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MMsINC code: MMs02365245

Type: Neutral
Formula: C₁₀H₁₄O

SMILES:

OC(CC)(C)c1ccccc1

InChI:

InChI=1/C10H14O/c1-3-10(2,11)9-7-5-4-6-8-9/h4-8,11H,3H2,1-2H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9838 kcal/mol

Physical Properties
Molecular Weight: 150.221 g/mol	logS: -2.01209	SlogP: 2.6156	Reactive groups: 0

Topological Properties
Globularity: 0.157519	Sterimol/B1: 2.64151	Sterimol/B2: 3.43537	Sterimol/B3: 4.02237
Sterimol/B4: 4.13822	Sterimol/L: 11.0453

Surface and Volume Properties
Accessible surface: 353.737	Positive charged surface: 215.831	Negative charged surface: 137.905	Volume: 167.625
Hydrophobic surface: 281.785	Hydrophilic surface: 71.952

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.