MMsINC Database Search


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MMsINC code: MMs00008622

Type: Neutral
Formula: C₁₅H₂₂O

SMILES:

O=Cc1cc(cc(c1)C(C)(C)C)C(C)(C)C

InChI:

InChI=1/C15H22O/c1-14(2,3)12-7-11(10-16)8-13(9-12)15(4,5)6/h7-10H,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7901 kcal/mol

Physical Properties
Molecular Weight: 218.34 g/mol	logS: -5.43015	SlogP: 4.0941	Reactive groups: 1

Topological Properties
Globularity: 0.151615	Sterimol/B1: 3.62423	Sterimol/B2: 3.62443	Sterimol/B3: 4.081
Sterimol/B4: 5.65682	Sterimol/L: 12.1921

Surface and Volume Properties
Accessible surface: 463.812	Positive charged surface: 306.293	Negative charged surface: 157.519	Volume: 250.25
Hydrophobic surface: 297.663	Hydrophilic surface: 166.149

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.