MMsINC Database Search


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MMsINC code: MMs02157989

Type: Neutral
Formula: C₂₂H₂₆O₂

SMILES:

O=C(CCCCCCCCC(=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H26O2/c23-21(19-13-7-5-8-14-19)17-11-3-1-2-4-12-18-22(24)20-15-9-6-10-16-20/h5-10,13-16H,1-4,11-12,17-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0989 kcal/mol

Physical Properties
Molecular Weight: 322.448 g/mol	logS: -6.0173	SlogP: 5.873	Reactive groups: 0

Topological Properties
Globularity: 0.00659021	Sterimol/B1: 2.37385	Sterimol/B2: 2.37742	Sterimol/B3: 3.43692
Sterimol/B4: 4.6359	Sterimol/L: 24.0605

Surface and Volume Properties
Accessible surface: 670.536	Positive charged surface: 424.346	Negative charged surface: 246.19	Volume: 347.375
Hydrophobic surface: 605.726	Hydrophilic surface: 64.81

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: 0

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Ions/Tautomers related molecules: no related molecules available.