MMsINC Database Search


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MMsINC code: MMs03244040

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0415 kcal/mol

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

Topological Properties
Globularity: 0.288504	Sterimol/B1: 2.86211	Sterimol/B2: 3.05923	Sterimol/B3: 5.37098
Sterimol/B4: 7.34548	Sterimol/L: 12.6748

Surface and Volume Properties
Accessible surface: 479.22	Positive charged surface: 289.359	Negative charged surface: 189.862	Volume: 268.375
Hydrophobic surface: 433.25	Hydrophilic surface: 45.97

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.