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MMsINC code: MMs01103642

Type: Neutral
Formula: C₂₁H₁₇NO₅

SMILES:

O1c2c(c3OC(=O)C=Cc3cc2)\C(=C/Nc2ccccc2O)\C(=O)C1(C)C

InChI:

InChI=1/C21H17NO5/c1-21(2)20(25)13(11-22-14-5-3-4-6-15(14)23)18-16(27-21)9-7-12-8-10-17(24)26-19(12)18/h3-11,22-23H,1-2H3/b13-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.012 kcal/mol

Physical Properties
Molecular Weight: 363.369 g/mol	logS: -5.44056	SlogP: 3.5175	Reactive groups: 1

Topological Properties
Globularity: 0.0413817	Sterimol/B1: 2.0667	Sterimol/B2: 3.55065	Sterimol/B3: 4.53897
Sterimol/B4: 9.44833	Sterimol/L: 14.6939

Surface and Volume Properties
Accessible surface: 579.419	Positive charged surface: 325.636	Negative charged surface: 253.783	Volume: 328.875
Hydrophobic surface: 429.439	Hydrophilic surface: 149.98

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01103643
CHEMSTAR-ZINC04109213