MMsINC Database Search


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MMsINC code: MMs02337145

Type: Neutral
Formula: C₂₂H₂₀O

SMILES:

O=C(CCC(c1ccccc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H20O/c23-22(20-14-8-3-9-15-20)17-16-21(18-10-4-1-5-11-18)19-12-6-2-7-13-19/h1-15,21H,16-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4119 kcal/mol

Physical Properties
Molecular Weight: 300.401 g/mol	logS: -5.55876	SlogP: 5.4816	Reactive groups: 0

Topological Properties
Globularity: 0.120645	Sterimol/B1: 2.097	Sterimol/B2: 4.02507	Sterimol/B3: 4.24776
Sterimol/B4: 8.26911	Sterimol/L: 16.396

Surface and Volume Properties
Accessible surface: 575.656	Positive charged surface: 322.448	Negative charged surface: 253.208	Volume: 320.5
Hydrophobic surface: 544.222	Hydrophilic surface: 31.434

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.