MMsINC Database Search


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MMsINC code: MMs00005641

Type: Neutral
Formula: C₁₈H₁₈O₂

SMILES:

O(CC)c1c2c(cccc2)c(OCC)c2c1cccc2

InChI:

InChI=1/C18H18O2/c1-3-19-17-13-9-5-7-11-15(13)18(20-4-2)16-12-8-6-10-14(16)17/h5-12H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0314 kcal/mol

Physical Properties
Molecular Weight: 266.34 g/mol	logS: -5.89582	SlogP: 4.7904	Reactive groups: 0

Topological Properties
Globularity: 0.0310828	Sterimol/B1: 2.52804	Sterimol/B2: 2.62379	Sterimol/B3: 6.02736
Sterimol/B4: 6.03293	Sterimol/L: 14.5151

Surface and Volume Properties
Accessible surface: 505.698	Positive charged surface: 308.592	Negative charged surface: 178.801	Volume: 275.375
Hydrophobic surface: 447.234	Hydrophilic surface: 58.464

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.