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MMsINC code: MMs02906389

Type: Neutral
Formula: C₂₂H₂₈O₄

SMILES:

O(CC)c1cc(ccc1OCCCC)CCC(Oc1cc(ccc1)C)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7157 kcal/mol

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

Topological Properties
Globularity: 0.0203987	Sterimol/B1: 2.50478	Sterimol/B2: 3.20305	Sterimol/B3: 3.90525
Sterimol/B4: 8.58953	Sterimol/L: 21.8957

Surface and Volume Properties
Accessible surface: 721.081	Positive charged surface: 495.112	Negative charged surface: 225.969	Volume: 371.125
Hydrophobic surface: 630.556	Hydrophilic surface: 90.525

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.