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MMsINC code: MMs03378526

Type: Neutral
Formula: C₂₁H₁₇NO₅

SMILES:

O1c2c(OC1)cc1n(C(=O)\C=C\c3ccccc3)c(C)c(c1c2)CC(O)=O

InChI:

InChI=1/C21H17NO5/c1-13-15(10-21(24)25)16-9-18-19(27-12-26-18)11-17(16)22(13)20(23)8-7-14-5-3-2-4-6-14/h2-9,11H,10,12H2,1H3,(H,24,25)/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.928 kcal/mol

Physical Properties
Molecular Weight: 363.369 g/mol	logS: -4.52918	SlogP: 3.65909	Reactive groups: 0

Topological Properties
Globularity: 0.0818582	Sterimol/B1: 2.24277	Sterimol/B2: 3.96782	Sterimol/B3: 4.47483
Sterimol/B4: 10.0823	Sterimol/L: 16.4036

Surface and Volume Properties
Accessible surface: 619.229	Positive charged surface: 350.868	Negative charged surface: 265.266	Volume: 335.375
Hydrophobic surface: 443.253	Hydrophilic surface: 175.976

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03378527
PUBCHEM-ZINC05764996