MMsINC Database Search


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MMsINC code: MMs01176544

Type: Neutral
Formula: C₂₄H₂₁NO₅

SMILES:

O1c2c(OCC1C(=O)N(Cc1cc3OCOc3cc1)c1ccccc1C)cccc2

InChI:

InChI=1/C24H21NO5/c1-16-6-2-3-7-18(16)25(13-17-10-11-20-22(12-17)29-15-28-20)24(26)23-14-27-19-8-4-5-9-21(19)30-23/h2-12,23H,13-15H2,1H3/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.965 kcal/mol

Physical Properties
Molecular Weight: 403.434 g/mol	logS: -5.40839	SlogP: 4.36332	Reactive groups: 0

Topological Properties
Globularity: 0.124284	Sterimol/B1: 2.62859	Sterimol/B2: 5.38891	Sterimol/B3: 5.95362
Sterimol/B4: 6.01862	Sterimol/L: 17.778

Surface and Volume Properties
Accessible surface: 629.291	Positive charged surface: 394.403	Negative charged surface: 234.888	Volume: 376.25
Hydrophobic surface: 531.375	Hydrophilic surface: 97.916

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.