MMsINC Database Search


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MMsINC code: MMs03243865

Type: Neutral
Formula: C₁₈H₁₈O

SMILES:

O1C(C=CC1CC)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H18O/c1-2-17-13-14-18(19-17,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-14,17H,2H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9688 kcal/mol

Physical Properties
Molecular Weight: 250.341 g/mol	logS: -4.45262	SlogP: 4.6067	Reactive groups: 0

Topological Properties
Globularity: 0.284261	Sterimol/B1: 3.04682	Sterimol/B2: 4.51865	Sterimol/B3: 5.225
Sterimol/B4: 6.9929	Sterimol/L: 12.1187

Surface and Volume Properties
Accessible surface: 490.565	Positive charged surface: 291.656	Negative charged surface: 198.909	Volume: 267.625
Hydrophobic surface: 444.69	Hydrophilic surface: 45.875

Pharmacophoric Properties
Hydrogen bond donors: 0	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.