MMsINC Database Search


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MMsINC code: MMs00819667

Type: Neutral
Formula: C₂₀H₂₂O₂

SMILES:

O(CCOc1ccccc1CC=C)c1ccccc1CC=C

InChI:

InChI=1/C20H22O2/c1-3-9-17-11-5-7-13-19(17)21-15-16-22-20-14-8-6-12-18(20)10-4-2/h3-8,11-14H,1-2,9-10,15-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6486 kcal/mol

Physical Properties
Molecular Weight: 294.394 g/mol	logS: -5.5963	SlogP: 4.60134	Reactive groups: 0

Topological Properties
Globularity: 0.197015	Sterimol/B1: 2.45379	Sterimol/B2: 2.48519	Sterimol/B3: 6.05383
Sterimol/B4: 8.57653	Sterimol/L: 15.2549

Surface and Volume Properties
Accessible surface: 599.622	Positive charged surface: 372.988	Negative charged surface: 226.635	Volume: 318.625
Hydrophobic surface: 503.755	Hydrophilic surface: 95.867

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.