MMsINC Database Search


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MMsINC code: MMs00357421

Type: Neutral
Formula: C₁₈H₁₆N₂O₄

SMILES:

O=C1N(C(=O)CC1C(C)c1ccccc1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C18H16N2O4/c1-12(13-5-3-2-4-6-13)16-11-17(21)19(18(16)22)14-7-9-15(10-8-14)20(23)24/h2-10,12,16H,11H2,1H3/t12-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6631 kcal/mol

Physical Properties
Molecular Weight: 324.336 g/mol	logS: -4.79035	SlogP: 3.278	Reactive groups: 0

Topological Properties
Globularity: 0.0982043	Sterimol/B1: 2.63039	Sterimol/B2: 3.06228	Sterimol/B3: 4.64185
Sterimol/B4: 7.19209	Sterimol/L: 14.9139

Surface and Volume Properties
Accessible surface: 541.732	Positive charged surface: 266.304	Negative charged surface: 275.428	Volume: 297
Hydrophobic surface: 381.743	Hydrophilic surface: 159.989

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.