MMsINC Database Search


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MMsINC code: MMs01634139

Type: Neutral
Formula: C₁₇H₁₆N₂O₄

SMILES:

Oc1ccc(cc1)C(=O)\C=C\c1cc([N+](=O)[O-])c(N(C)C)cc1

InChI:

InChI=1/C17H16N2O4/c1-18(2)15-9-3-12(11-16(15)19(22)23)4-10-17(21)13-5-7-14(20)8-6-13/h3-11,20H,1-2H3/b10-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.859 kcal/mol

Physical Properties
Molecular Weight: 312.325 g/mol	logS: -4.3192	SlogP: 3.2625	Reactive groups: 1

Topological Properties
Globularity: 0.024341	Sterimol/B1: 2.37238	Sterimol/B2: 2.77782	Sterimol/B3: 4.78007
Sterimol/B4: 6.65268	Sterimol/L: 16.5594

Surface and Volume Properties
Accessible surface: 556.552	Positive charged surface: 315.044	Negative charged surface: 241.508	Volume: 292.375
Hydrophobic surface: 399.275	Hydrophilic surface: 157.277

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.