MMsINC Database Search


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MMsINC code: MMs02341108

Type: Neutral
Formula: C₁₇H₁₄N₂O₈

SMILES:

OC(=O)C(C(C([N+](=O)[O-])c1ccccc1)c1cc([N+](=O)[O-])ccc1)C(O
)=O

InChI:

InChI=1/C17H14N2O8/c20-16(21)14(17(22)23)13(11-7-4-8-12(9-11)18(24)25)15(19(26)27)10-5-2-1-3-6-10/h1-9,13-15H,(H,20,21)(H,22,23)/t13-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.118 kcal/mol

Physical Properties
Molecular Weight: 374.305 g/mol	logS: -4.36147	SlogP: 2.5773	Reactive groups: 1

Topological Properties
Globularity: 0.345947	Sterimol/B1: 2.40559	Sterimol/B2: 3.58297	Sterimol/B3: 6.106
Sterimol/B4: 8.8076	Sterimol/L: 12.6694

Surface and Volume Properties
Accessible surface: 517.228	Positive charged surface: 233.443	Negative charged surface: 283.785	Volume: 301.875
Hydrophobic surface: 233.179	Hydrophilic surface: 284.049

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02341109
NCID-ZINC01715181