MMsINC Database Search


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MMsINC code: MMs03482004

Type: Neutral
Formula: C₂₂H₁₈O

SMILES:

O(Cc1c2CCc3c2c(cc1)cc1c3ccc2c1cccc2)C

InChI:

InChI=1/C22H18O/c1-23-13-16-7-6-15-12-21-17-5-3-2-4-14(17)8-9-19(21)20-11-10-18(16)22(15)20/h2-9,12H,10-11,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.703 kcal/mol

Physical Properties
Molecular Weight: 298.385 g/mol	logS: -7.98052	SlogP: 5.65754	Reactive groups: 0

Topological Properties
Globularity: 0.00947888	Sterimol/B1: 2.37998	Sterimol/B2: 2.39201	Sterimol/B3: 3.63036
Sterimol/B4: 5.68436	Sterimol/L: 17.3548

Surface and Volume Properties
Accessible surface: 548.085	Positive charged surface: 331.424	Negative charged surface: 180.564	Volume: 306.625
Hydrophobic surface: 540.749	Hydrophilic surface: 7.336

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.