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MMsINC code: MMs03378527

Type: Ionized
Formula: C₂₁H₁₆NO₅-

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)/p-1/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8374 kcal/mol

Physical Properties
Molecular Weight: 362.361 g/mol	logS: -4.78963	SlogP: 2.32439	Reactive groups: 0

Topological Properties
Globularity: 0.0650398	Sterimol/B1: 1.98515	Sterimol/B2: 3.5871	Sterimol/B3: 4.08357
Sterimol/B4: 10.1395	Sterimol/L: 16.7285

Surface and Volume Properties
Accessible surface: 604.404	Positive charged surface: 328.084	Negative charged surface: 272.597	Volume: 334
Hydrophobic surface: 438.082	Hydrophilic surface: 166.322

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs03378526
PUBCHEM-ZINC05764996