MMsINC Database Search


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MMsINC code: MMs02906387

Type: Neutral
Formula: C₂₁H₂₆O₄

SMILES:

O(CC)c1cc(ccc1OCCCC)CCC(Oc1ccccc1)=O

InChI:

InChI=1/C21H26O4/c1-3-5-15-24-19-13-11-17(16-20(19)23-4-2)12-14-21(22)25-18-9-7-6-8-10-18/h6-11,13,16H,3-5,12,14-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0388 kcal/mol

Physical Properties
Molecular Weight: 342.435 g/mol	logS: -4.9145	SlogP: 4.80237	Reactive groups: 0

Topological Properties
Globularity: 0.0212634	Sterimol/B1: 2.51333	Sterimol/B2: 2.54704	Sterimol/B3: 3.73052
Sterimol/B4: 8.86597	Sterimol/L: 21.7374

Surface and Volume Properties
Accessible surface: 694.783	Positive charged surface: 471.236	Negative charged surface: 223.547	Volume: 356.625
Hydrophobic surface: 605.676	Hydrophilic surface: 89.107

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.