MMsINC Database Search


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MMsINC code: MMs00742453

Type: Neutral
Formula: C₁₈H₂₂O₅

SMILES:

O(CCOCCOc1cc(OC)ccc1)c1cc(OC)ccc1

InChI:

InChI=1/C18H22O5/c1-19-15-5-3-7-17(13-15)22-11-9-21-10-12-23-18-8-4-6-16(14-18)20-2/h3-8,13-14H,9-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6963 kcal/mol

Physical Properties
Molecular Weight: 318.369 g/mol	logS: -3.52338	SlogP: 3.1782	Reactive groups: 0

Topological Properties
Globularity: 0.0812609	Sterimol/B1: 2.20656	Sterimol/B2: 2.91148	Sterimol/B3: 5.46583
Sterimol/B4: 7.96198	Sterimol/L: 18.4097

Surface and Volume Properties
Accessible surface: 641.231	Positive charged surface: 479.589	Negative charged surface: 161.642	Volume: 319.375
Hydrophobic surface: 605.539	Hydrophilic surface: 35.692

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.