MMsINC Database Search


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MMsINC code: MMs03398253

Type: Neutral
Formula: C₂₂H₃₀O₂

SMILES:

O(CCCOc1ccc(cc1)C)c1ccc(cc1)CC(CC)CC

InChI:

InChI=1/C22H30O2/c1-4-19(5-2)17-20-9-13-22(14-10-20)24-16-6-15-23-21-11-7-18(3)8-12-21/h7-14,19H,4-6,15-17H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4716 kcal/mol

Physical Properties
Molecular Weight: 326.48 g/mol	logS: -7.00569	SlogP: 5.82159	Reactive groups: 0

Topological Properties
Globularity: 0.0255406	Sterimol/B1: 2.31187	Sterimol/B2: 2.40195	Sterimol/B3: 5.11523
Sterimol/B4: 7.0855	Sterimol/L: 22.3292

Surface and Volume Properties
Accessible surface: 674.287	Positive charged surface: 453.249	Negative charged surface: 221.038	Volume: 360.75
Hydrophobic surface: 618.066	Hydrophilic surface: 56.221

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.