MMsINC Database Search


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MMsINC code: MMs02906388

Type: Neutral
Formula: C₂₂H₂₈O₄

SMILES:

O(C(=O)CCc1cc(OCC)c(OCCCC)cc1)c1ccccc1C

InChI:

InChI=1/C22H28O4/c1-4-6-15-25-20-13-11-18(16-21(20)24-5-2)12-14-22(23)26-19-10-8-7-9-17(19)3/h7-11,13,16H,4-6,12,14-15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7218 kcal/mol

Physical Properties
Molecular Weight: 356.462 g/mol	logS: -5.07497	SlogP: 5.11079	Reactive groups: 0

Topological Properties
Globularity: 0.0206123	Sterimol/B1: 2.45083	Sterimol/B2: 3.16707	Sterimol/B3: 3.83168
Sterimol/B4: 8.68449	Sterimol/L: 21.768

Surface and Volume Properties
Accessible surface: 719.561	Positive charged surface: 485.145	Negative charged surface: 234.415	Volume: 371.5
Hydrophobic surface: 633.789	Hydrophilic surface: 85.772

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.