MMsINC Database Search


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MMsINC code: MMs02906390

Type: Neutral
Formula: C₂₂H₂₈O₄

SMILES:

O(CC)c1cc(ccc1OCCCC)CCC(Oc1ccc(cc1)C)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6781 kcal/mol

Physical Properties
Molecular Weight: 356.462 g/mol	logS: -5.38842	SlogP: 5.11079	Reactive groups: 0

Topological Properties
Globularity: 0.0182004	Sterimol/B1: 2.42775	Sterimol/B2: 2.59021	Sterimol/B3: 3.67651
Sterimol/B4: 8.9675	Sterimol/L: 22.6943

Surface and Volume Properties
Accessible surface: 724.928	Positive charged surface: 496.429	Negative charged surface: 228.498	Volume: 372.875
Hydrophobic surface: 635.82	Hydrophilic surface: 89.108

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.