MMsINC Database Search


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MMsINC code: MMs00584576

Type: Neutral
Formula: C₁₇H₁₆N₂O₄

SMILES:

O(CC)c1ccc(NC(=O)\C=C/c2cc([N+](=O)[O-])ccc2)cc1

InChI:

InChI=1/C17H16N2O4/c1-2-23-16-9-7-14(8-10-16)18-17(20)11-6-13-4-3-5-15(12-13)19(21)22/h3-12H,2H2,1H3,(H,18,20)/b11-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.444 kcal/mol

Physical Properties
Molecular Weight: 312.325 g/mol	logS: -5.02851	SlogP: 3.6454	Reactive groups: 0

Topological Properties
Globularity: 0.0881811	Sterimol/B1: 3.01629	Sterimol/B2: 3.77362	Sterimol/B3: 4.94516
Sterimol/B4: 6.47585	Sterimol/L: 15.0567

Surface and Volume Properties
Accessible surface: 560.671	Positive charged surface: 310.838	Negative charged surface: 249.833	Volume: 292.625
Hydrophobic surface: 429.191	Hydrophilic surface: 131.48

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.