MMsINC Database Search


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MMsINC code: MMs00077516

Type: Neutral
Formula: C₁₆H₁₄N₂O₆

SMILES:

O(C)c1ccc(cc1[N+](=O)[O-])C(=O)Nc1ccc(cc1)C(OC)=O

InChI:

InChI=1/C16H14N2O6/c1-23-14-8-5-11(9-13(14)18(21)22)15(19)17-12-6-3-10(4-7-12)16(20)24-2/h3-9H,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.341 kcal/mol

Physical Properties
Molecular Weight: 330.296 g/mol	logS: -4.57721	SlogP: 2.6423	Reactive groups: 0

Topological Properties
Globularity: 0.012861	Sterimol/B1: 2.44321	Sterimol/B2: 2.83973	Sterimol/B3: 3.14302
Sterimol/B4: 6.66086	Sterimol/L: 19.1045

Surface and Volume Properties
Accessible surface: 568.185	Positive charged surface: 343.236	Negative charged surface: 224.949	Volume: 286.75
Hydrophobic surface: 410.185	Hydrophilic surface: 158

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.