MMsINC Database Search


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MMsINC code: MMs00670043

Type: Neutral
Formula: C₁₉H₁₆N₂O₅

SMILES:

O(C(=O)c1c2c(n(c1)C(=O)C(C)c1ccc([N+](=O)[O-])cc1)cccc2)C

InChI:

InChI=1/C19H16N2O5/c1-12(13-7-9-14(10-8-13)21(24)25)18(22)20-11-16(19(23)26-2)15-5-3-4-6-17(15)20/h3-12H,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.671 kcal/mol

Physical Properties
Molecular Weight: 352.346 g/mol	logS: -5.1592	SlogP: 3.78	Reactive groups: 0

Topological Properties
Globularity: 0.0770328	Sterimol/B1: 2.05311	Sterimol/B2: 4.88938	Sterimol/B3: 5.97766
Sterimol/B4: 7.50344	Sterimol/L: 16.3538

Surface and Volume Properties
Accessible surface: 594.224	Positive charged surface: 309.301	Negative charged surface: 279.283	Volume: 317.125
Hydrophobic surface: 427.434	Hydrophilic surface: 166.79

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.