MMsINC Database Search


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MMsINC code: MMs00695098

Type: Neutral
Formula: C₁₆H₁₈O₅

SMILES:

O(CCOCCOc1ccccc1O)c1ccccc1O

InChI:

InChI=1/C16H18O5/c17-13-5-1-3-7-15(13)20-11-9-19-10-12-21-16-8-4-2-6-14(16)18/h1-8,17-18H,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8115 kcal/mol

Physical Properties
Molecular Weight: 290.315 g/mol	logS: -2.69872	SlogP: 2.5722	Reactive groups: 0

Topological Properties
Globularity: 0.122169	Sterimol/B1: 2.18113	Sterimol/B2: 4.15444	Sterimol/B3: 4.52386
Sterimol/B4: 6.46672	Sterimol/L: 16.2033

Surface and Volume Properties
Accessible surface: 586.692	Positive charged surface: 396.891	Negative charged surface: 189.801	Volume: 277.375
Hydrophobic surface: 475.264	Hydrophilic surface: 111.428

Pharmacophoric Properties
Hydrogen bond donors: 2	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.