MMsINC Database Search


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MMsINC code: MMs00810137

Type: Neutral
Formula: C₁₈H₁₆N₂O₆

SMILES:

O(C)c1ccccc1C(=O)N\C(=C\c1cc([N+](=O)[O-])ccc1)\C(OC)=O

InChI:

InChI=1/C18H16N2O6/c1-25-16-9-4-3-8-14(16)17(21)19-15(18(22)26-2)11-12-6-5-7-13(10-12)20(23)24/h3-11H,1-2H3,(H,19,21)/b15-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.774 kcal/mol

Physical Properties
Molecular Weight: 356.334 g/mol	logS: -5.11906	SlogP: 2.5473	Reactive groups: 0

Topological Properties
Globularity: 0.0978268	Sterimol/B1: 2.23617	Sterimol/B2: 4.78493	Sterimol/B3: 5.81334
Sterimol/B4: 7.51722	Sterimol/L: 15.6152

Surface and Volume Properties
Accessible surface: 584.843	Positive charged surface: 347.275	Negative charged surface: 237.568	Volume: 316
Hydrophobic surface: 442.327	Hydrophilic surface: 142.516

Pharmacophoric Properties
Hydrogen bond donors: 1	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.