MMsINC Database Search


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MMsINC code: MMs00739948

Type: Neutral
Formula: C₂₁H₂₂O₃

SMILES:

O(CCCCOc1cc2c(cc1)cccc2)c1cc(OC)ccc1

InChI:

InChI=1/C21H22O3/c1-22-19-9-6-10-20(16-19)23-13-4-5-14-24-21-12-11-17-7-2-3-8-18(17)15-21/h2-3,6-12,15-16H,4-5,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3273 kcal/mol

Physical Properties
Molecular Weight: 322.404 g/mol	logS: -5.61178	SlogP: 5.0864	Reactive groups: 0

Topological Properties
Globularity: 0.00482556	Sterimol/B1: 2.37475	Sterimol/B2: 2.38008	Sterimol/B3: 3.37043
Sterimol/B4: 5.04645	Sterimol/L: 22.8919

Surface and Volume Properties
Accessible surface: 640.144	Positive charged surface: 412.527	Negative charged surface: 216.546	Volume: 333.375
Hydrophobic surface: 616.203	Hydrophilic surface: 23.941

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.