MMsINC Database Search


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MMsINC code: MMs02450118

Type: Neutral
Formula: C₁₅H₁₈O

SMILES:

O=C(\C=C/C=C\c1ccccc1)CC(C)C

InChI:

InChI=1/C15H18O/c1-13(2)12-15(16)11-7-6-10-14-8-4-3-5-9-14/h3-11,13H,12H2,1-2H3/b10-6-,11-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4348 kcal/mol

Physical Properties
Molecular Weight: 214.308 g/mol	logS: -4.5679	SlogP: 3.8712	Reactive groups: 1

Topological Properties
Globularity: 0.029332	Sterimol/B1: 2.74585	Sterimol/B2: 3.16917	Sterimol/B3: 3.27635
Sterimol/B4: 4.78032	Sterimol/L: 15.6592

Surface and Volume Properties
Accessible surface: 469.22	Positive charged surface: 288.293	Negative charged surface: 180.927	Volume: 238.5
Hydrophobic surface: 414.911	Hydrophilic surface: 54.309

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.