MMsINC Database Search


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MMsINC code: MMs00746080

Type: Neutral
Formula: C₂₀H₂₆O₅

SMILES:

O(CCOCCOc1ccc(OCC)cc1)c1ccc(cc1OC)C

InChI:

InChI=1/C20H26O5/c1-4-23-17-6-8-18(9-7-17)24-13-11-22-12-14-25-19-10-5-16(2)15-20(19)21-3/h5-10,15H,4,11-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.32 kcal/mol

Physical Properties
Molecular Weight: 346.423 g/mol	logS: -4.32451	SlogP: 3.87672	Reactive groups: 0

Topological Properties
Globularity: 0.0838881	Sterimol/B1: 2.32105	Sterimol/B2: 4.20646	Sterimol/B3: 5.27903
Sterimol/B4: 8.08943	Sterimol/L: 19.9705

Surface and Volume Properties
Accessible surface: 700.587	Positive charged surface: 521.674	Negative charged surface: 178.913	Volume: 352.375
Hydrophobic surface: 648.961	Hydrophilic surface: 51.626

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.