MMsINC Database Search


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MMsINC code: MMs00254621

Type: Neutral
Formula: C₂₁H₁₂N₂O₇

SMILES:

O(c1ccc(cc1)C(O)=O)c1cc2c(cc1)C(=O)N(C2=O)c1cc([N+](=O)[O-])
ccc1

InChI:

InChI=1/C21H12N2O7/c24-19-17-9-8-16(30-15-6-4-12(5-7-15)21(26)27)11-18(17)20(25)22(19)13-2-1-3-14(10-13)23(28)29/h1-11H,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.184 kcal/mol

Physical Properties
Molecular Weight: 404.334 g/mol	logS: -6.30093	SlogP: 3.8859	Reactive groups: 0

Topological Properties
Globularity: 0.0326501	Sterimol/B1: 2.56091	Sterimol/B2: 3.64981	Sterimol/B3: 3.6902
Sterimol/B4: 8.60804	Sterimol/L: 18.4677

Surface and Volume Properties
Accessible surface: 621.801	Positive charged surface: 286.876	Negative charged surface: 334.924	Volume: 338
Hydrophobic surface: 375.465	Hydrophilic surface: 246.336

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

MMs00254622
ASINEX-ZINC01434252