MMsINC Database Search


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MMsINC code: MMs03245726

Type: Neutral
Formula: C₁₅H₂₂O

SMILES:

O=C1C(=CC(C=C1C(C)(C)C)=C)C(C)(C)C

InChI:

InChI=1/C15H22O/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7/h8-9H,1H2,2-7H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9513 kcal/mol

Physical Properties
Molecular Weight: 218.34 g/mol	logS: -5.02686	SlogP: 4.0703	Reactive groups: 1

Topological Properties
Globularity: 0.149524	Sterimol/B1: 3.6242	Sterimol/B2: 3.62457	Sterimol/B3: 4.03349
Sterimol/B4: 5.36163	Sterimol/L: 12.2447

Surface and Volume Properties
Accessible surface: 457.269	Positive charged surface: 286.962	Negative charged surface: 164.618	Volume: 248.125
Hydrophobic surface: 310.27	Hydrophilic surface: 146.999

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.