MMsINC Database Search


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MMsINC code: MMs02316117

Type: Neutral
Formula: C₂₄H₂₂O

SMILES:

O=C1c2c(CCC1(Cc1ccccc1)Cc1ccccc1)cccc2

InChI:

InChI=1/C24H22O/c25-23-22-14-8-7-13-21(22)15-16-24(23,17-19-9-3-1-4-10-19)18-20-11-5-2-6-12-20/h1-14H,15-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.471 kcal/mol

Physical Properties
Molecular Weight: 326.439 g/mol	logS: -5.67866	SlogP: 5.28721	Reactive groups: 0

Topological Properties
Globularity: 0.359902	Sterimol/B1: 2.097	Sterimol/B2: 3.36868	Sterimol/B3: 5.2408
Sterimol/B4: 10.1601	Sterimol/L: 12.9361

Surface and Volume Properties
Accessible surface: 562.819	Positive charged surface: 323.678	Negative charged surface: 239.141	Volume: 338.5
Hydrophobic surface: 555.901	Hydrophilic surface: 6.918

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: 1

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Ions/Tautomers related molecules: no related molecules available.