MMsINC Database Search


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MMsINC code: MMs02455374

Type: Neutral
Formula: C₂₈H₂₈O₅

SMILES:

O1CCOCCOc2c(-c3c4c(ccc3OCCOCC1)cccc4)c1c(cc2)cccc1

InChI:

InChI=1/C28H28O5/c1-3-7-23-21(5-1)9-11-25-27(23)28-24-8-4-2-6-22(24)10-12-26(28)33-20-18-31-16-14-29-13-15-30-17-19-32-25/h1-12H,13-20H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=211.852 kcal/mol

Physical Properties
Molecular Weight: 444.527 g/mol	logS: -8.24454	SlogP: 5.481	Reactive groups: 0

Topological Properties
Globularity: 0.0985423	Sterimol/B1: 2.15251	Sterimol/B2: 3.07772	Sterimol/B3: 5.88559
Sterimol/B4: 9.37778	Sterimol/L: 16.3318

Surface and Volume Properties
Accessible surface: 676.724	Positive charged surface: 466.94	Negative charged surface: 191.636	Volume: 430.125
Hydrophobic surface: 656.009	Hydrophilic surface: 20.715

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.