MMsINC Database Search


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MMsINC code: MMs02487243

Type: Neutral
Formula: C₂₂H₂₆O₂

SMILES:

O(Cc1ccccc1)c1cc(ccc1)\C=C/C(=O)CCCCCC

InChI:

InChI=1/C22H26O2/c1-2-3-4-8-13-21(23)16-15-19-12-9-14-22(17-19)24-18-20-10-6-5-7-11-20/h5-7,9-12,14-17H,2-4,8,13,18H2,1H3/b16-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3355 kcal/mol

Physical Properties
Molecular Weight: 322.448 g/mol	logS: -6.2839	SlogP: 6.0847	Reactive groups: 1

Topological Properties
Globularity: 0.0831515	Sterimol/B1: 2.96923	Sterimol/B2: 4.36808	Sterimol/B3: 4.49941
Sterimol/B4: 9.72499	Sterimol/L: 14.9884

Surface and Volume Properties
Accessible surface: 668.378	Positive charged surface: 440.95	Negative charged surface: 227.428	Volume: 349
Hydrophobic surface: 624.024	Hydrophilic surface: 44.354

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.