MMsINC Database Search


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MMsINC code: MMs00465744

Type: Neutral
Formula: C₂₂H₁₈O

SMILES:

OC(C)(c1c2c(cc3c(c2)cccc3)ccc1)c1ccccc1

InChI:

InChI=1/C22H18O/c1-22(23,19-11-3-2-4-12-19)21-13-7-10-18-14-16-8-5-6-9-17(16)15-20(18)21/h2-15,23H,1H3/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116 kcal/mol

Physical Properties
Molecular Weight: 298.385 g/mol	logS: -7.00677	SlogP: 5.5603	Reactive groups: 0

Topological Properties
Globularity: 0.180965	Sterimol/B1: 3.11026	Sterimol/B2: 5.20577	Sterimol/B3: 5.62436
Sterimol/B4: 6.588	Sterimol/L: 13.0547

Surface and Volume Properties
Accessible surface: 517.924	Positive charged surface: 277.237	Negative charged surface: 221.853	Volume: 305.75
Hydrophobic surface: 475.332	Hydrophilic surface: 42.592

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.