MMsINC Database Search


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MMsINC code: MMs03267885

Type: Neutral
Formula: C₁₁H₁₄O

SMILES:

O=C(C(C)(C)c1ccccc1)C

InChI:

InChI=1/C11H14O/c1-9(12)11(2,3)10-7-5-4-6-8-10/h4-8H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1224 kcal/mol

Physical Properties
Molecular Weight: 162.232 g/mol	logS: -2.16216	SlogP: 2.5532	Reactive groups: 0

Topological Properties
Globularity: 0.182756	Sterimol/B1: 2.64203	Sterimol/B2: 3.22896	Sterimol/B3: 4.25041
Sterimol/B4: 4.78716	Sterimol/L: 10.9531

Surface and Volume Properties
Accessible surface: 360.131	Positive charged surface: 208.913	Negative charged surface: 151.218	Volume: 179.125
Hydrophobic surface: 301.454	Hydrophilic surface: 58.677

Pharmacophoric Properties
Hydrogen bond donors: 0	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.