MMsINC Database Search


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MMsINC code: MMs01762521

Type: Neutral
Formula: C₁₉H₁₆N₂O₅

SMILES:

O=C1C(C(=O)C)C(N(C1=O)c1ccc(cc1)C)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C19H16N2O5/c1-11-6-8-14(9-7-11)20-17(16(12(2)22)18(23)19(20)24)13-4-3-5-15(10-13)21(25)26/h3-10,16-17H,1-2H3/t16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0443 kcal/mol

Physical Properties
Molecular Weight: 352.346 g/mol	logS: -5.08841	SlogP: 2.86092	Reactive groups: 0

Topological Properties
Globularity: 0.171663	Sterimol/B1: 3.14705	Sterimol/B2: 5.04173	Sterimol/B3: 5.35655
Sterimol/B4: 7.34011	Sterimol/L: 14.2487

Surface and Volume Properties
Accessible surface: 569.848	Positive charged surface: 261.343	Negative charged surface: 308.505	Volume: 315.375
Hydrophobic surface: 387.587	Hydrophilic surface: 182.261

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