MMsINC Database Search


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MMsINC code: MMs03456710

Type: Neutral
Formula: C₁₉H₂₂O₄

SMILES:

O1CCOCCOc2cc(Cc3c(OCC1)cccc3)ccc2

InChI:

InChI=1/C19H22O4/c1-2-7-19-17(5-1)14-16-4-3-6-18(15-16)22-12-10-20-8-9-21-11-13-23-19/h1-7,15H,8-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.58 kcal/mol

Physical Properties
Molecular Weight: 314.381 g/mol	logS: -3.72269	SlogP: 3.08177	Reactive groups: 0

Topological Properties
Globularity: 0.123612	Sterimol/B1: 2.80157	Sterimol/B2: 4.05789	Sterimol/B3: 4.06853
Sterimol/B4: 6.83381	Sterimol/L: 13.8431

Surface and Volume Properties
Accessible surface: 531.086	Positive charged surface: 382.511	Negative charged surface: 148.575	Volume: 315.625
Hydrophobic surface: 505.815	Hydrophilic surface: 25.271

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.