MMsINC Database Search


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MMsINC code: MMs02555928

Type: Neutral
Formula: C₂₅H₂₁NO₅

SMILES:

O1c2c(cc(O)cc2)/C(=N/c2cc(ccc2)C(OCC)=O)/C=C1c1ccc(OC)cc1

InChI:

InChI=1/C25H21NO5/c1-3-30-25(28)17-5-4-6-18(13-17)26-22-15-24(16-7-10-20(29-2)11-8-16)31-23-12-9-19(27)14-21(22)23/h4-15,27H,3H2,1-2H3/b26-22+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.543 kcal/mol

Physical Properties
Molecular Weight: 415.445 g/mol	logS: -6.86449	SlogP: 5.1318	Reactive groups: 0

Topological Properties
Globularity: 0.0363612	Sterimol/B1: 2.88809	Sterimol/B2: 4.32822	Sterimol/B3: 7.84613
Sterimol/B4: 9.12678	Sterimol/L: 17.4195

Surface and Volume Properties
Accessible surface: 711.114	Positive charged surface: 456.546	Negative charged surface: 254.568	Volume: 392.375
Hydrophobic surface: 576.261	Hydrophilic surface: 134.853

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.