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MMsINC code: MMs03660037

Type: Neutral
Formula: C₂₁H₁₈N₂O₅

SMILES:

OC=1N(c2c(cccc2)C(=O)C=1C(=O)\C=C(\Nc1ccc(cc1)C(O)=O)/C)C

InChI:

InChI=1/C21H18N2O5/c1-12(22-14-9-7-13(8-10-14)21(27)28)11-17(24)18-19(25)15-5-3-4-6-16(15)23(2)20(18)26/h3-11,22,26H,1-2H3,(H,27,28)/b12-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.038 kcal/mol

Physical Properties
Molecular Weight: 378.384 g/mol	logS: -4.48177	SlogP: 3.3719	Reactive groups: 1

Topological Properties
Globularity: 0.0787724	Sterimol/B1: 2.04315	Sterimol/B2: 3.81067	Sterimol/B3: 6.05598
Sterimol/B4: 6.72933	Sterimol/L: 18.464

Surface and Volume Properties
Accessible surface: 624.987	Positive charged surface: 376.888	Negative charged surface: 248.099	Volume: 344.25
Hydrophobic surface: 440.456	Hydrophilic surface: 184.531

Pharmacophoric Properties
Hydrogen bond donors: 6	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

MMs03660039
PUBCHEM-ZINC06292590