MMsINC Database Search


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MMsINC code: MMs00412890

Type: Neutral
Formula: C₁₆H₁₂N₂O₆

SMILES:

OC(=O)c1cc([N+](=O)[O-])ccc1C(=O)Nc1ccc(cc1)C(=O)C

InChI:

InChI=1/C16H12N2O6/c1-9(19)10-2-4-11(5-3-10)17-15(20)13-7-6-12(18(23)24)8-14(13)16(21)22/h2-8H,1H3,(H,17,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.9 kcal/mol

Physical Properties
Molecular Weight: 328.28 g/mol	logS: -4.42677	SlogP: 2.7479	Reactive groups: 0

Topological Properties
Globularity: 0.0581842	Sterimol/B1: 2.30587	Sterimol/B2: 4.42897	Sterimol/B3: 4.79799
Sterimol/B4: 5.02682	Sterimol/L: 17.8269

Surface and Volume Properties
Accessible surface: 544.687	Positive charged surface: 263.843	Negative charged surface: 280.845	Volume: 279.125
Hydrophobic surface: 308.725	Hydrophilic surface: 235.962

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00412891
ASINEX-ZINC04955091