MMsINC Database Search


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MMsINC code: MMs02360513

Type: Neutral
Formula: C₂₂H₁₈O

SMILES:

O=C(C1CC1c1ccccc1)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C22H18O/c23-22(21-15-20(21)18-9-5-2-6-10-18)19-13-11-17(12-14-19)16-7-3-1-4-8-16/h1-14,20-21H,15H2/t20-,21+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.471 kcal/mol

Physical Properties
Molecular Weight: 298.385 g/mol	logS: -5.92719	SlogP: 5.34	Reactive groups: 0

Topological Properties
Globularity: 0.051998	Sterimol/B1: 3.31604	Sterimol/B2: 3.92837	Sterimol/B3: 4.05932
Sterimol/B4: 6.06949	Sterimol/L: 17.6133

Surface and Volume Properties
Accessible surface: 577.967	Positive charged surface: 277.942	Negative charged surface: 288.953	Volume: 313.875
Hydrophobic surface: 529.464	Hydrophilic surface: 48.503

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.