MMsINC Database Search


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MMsINC code: MMs02562101

Type: Neutral
Formula: C₂₂H₂₈O₄

SMILES:

O(CC(=O)c1cc(CCCCCC)c(O)cc1O)c1cc(cc(c1)C)C

InChI:

InChI=1/C22H28O4/c1-4-5-6-7-8-17-12-19(21(24)13-20(17)23)22(25)14-26-18-10-15(2)9-16(3)11-18/h9-13,23-24H,4-8,14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9027 kcal/mol

Physical Properties
Molecular Weight: 356.462 g/mol	logS: -6.49502	SlogP: 5.09911	Reactive groups: 0

Topological Properties
Globularity: 0.0343889	Sterimol/B1: 2.2355	Sterimol/B2: 2.29884	Sterimol/B3: 4.60305
Sterimol/B4: 10.2416	Sterimol/L: 18.8604

Surface and Volume Properties
Accessible surface: 697.64	Positive charged surface: 465.526	Negative charged surface: 232.114	Volume: 369.375
Hydrophobic surface: 555.656	Hydrophilic surface: 141.984

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.