MMsINC Database Search


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MMsINC code: MMs00192347

Type: Neutral
Formula: C₂₂H₁₄N₂O₇

SMILES:

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

InChI:

InChI=1/C22H14N2O7/c1-13(25)30-16-6-2-14(3-7-16)23-21(26)19-11-10-18(12-20(19)22(23)27)31-17-8-4-15(5-9-17)24(28)29/h2-12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.097 kcal/mol

Physical Properties
Molecular Weight: 418.361 g/mol	logS: -6.68505	SlogP: 4.113	Reactive groups: 0

Topological Properties
Globularity: 0.0412477	Sterimol/B1: 3.2591	Sterimol/B2: 4.07091	Sterimol/B3: 4.69367
Sterimol/B4: 5.50287	Sterimol/L: 22.2698

Surface and Volume Properties
Accessible surface: 659.527	Positive charged surface: 312.987	Negative charged surface: 346.54	Volume: 355.75
Hydrophobic surface: 464.668	Hydrophilic surface: 194.859

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: no related molecules available.