MMsINC Database Search


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MMsINC code: MMs02714232

Type: Neutral
Formula: C₁₆H₁₄N₂O₆

SMILES:

O(C)c1ccc(cc1[N+](=O)[O-])C(=O)Nc1cccc(C(O)=O)c1C

InChI:

InChI=1/C16H14N2O6/c1-9-11(16(20)21)4-3-5-12(9)17-15(19)10-6-7-14(24-2)13(8-10)18(22)23/h3-8H,1-2H3,(H,17,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.956 kcal/mol

Physical Properties
Molecular Weight: 330.296 g/mol	logS: -4.32535	SlogP: 2.86232	Reactive groups: 0

Topological Properties
Globularity: 0.0184193	Sterimol/B1: 2.11609	Sterimol/B2: 2.51149	Sterimol/B3: 3.04048
Sterimol/B4: 7.02501	Sterimol/L: 17.0981

Surface and Volume Properties
Accessible surface: 538.561	Positive charged surface: 302.057	Negative charged surface: 236.504	Volume: 285.625
Hydrophobic surface: 342.189	Hydrophilic surface: 196.372

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs02714233
PUBCHEM-ZINC00621047