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MMsINC code: MMs01117942

Type: Ionized
Formula: C₂₄H₁₃N₂O₄-

SMILES:

O=C1N(C(=O)c2c1cccc2)c1cc(ccc1)-c1nc2c(cccc2)c(c1)C(=O)[O-]

InChI:

InChI=1/C24H14N2O4/c27-22-17-9-1-2-10-18(17)23(28)26(22)15-7-5-6-14(12-15)21-13-19(24(29)30)16-8-3-4-11-20(16)25-21/h1-13H,(H,29,30)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.508 kcal/mol

Physical Properties
Molecular Weight: 393.378 g/mol	logS: -6.97216	SlogP: 3.0659	Reactive groups: 0

Topological Properties
Globularity: 0.00826796	Sterimol/B1: 2.41122	Sterimol/B2: 3.09165	Sterimol/B3: 3.4292
Sterimol/B4: 8.89321	Sterimol/L: 18.1311

Surface and Volume Properties
Accessible surface: 622.176	Positive charged surface: 285.416	Negative charged surface: 327.062	Volume: 356.75
Hydrophobic surface: 454.716	Hydrophilic surface: 167.46

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:

MMs01117941
CHEMSTAR-ZINC04554355