MMsINC Database Search


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MMsINC code: MMs02964883

Type: Neutral
Formula: C₁₆H₁₂N₂O₈

SMILES:

O(CC(=O)Nc1cc(cc(c1)C(O)=O)C(O)=O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C16H12N2O8/c19-14(8-26-13-3-1-12(2-4-13)18(24)25)17-11-6-9(15(20)21)5-10(7-11)16(22)23/h1-7H,8H2,(H,17,19)(H,20,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0732 kcal/mol

Physical Properties
Molecular Weight: 360.278 g/mol	logS: -4.16072	SlogP: 2.0087	Reactive groups: 0

Topological Properties
Globularity: 0.0129273	Sterimol/B1: 2.22253	Sterimol/B2: 3.30667	Sterimol/B3: 4.18655
Sterimol/B4: 6.07844	Sterimol/L: 19.3464

Surface and Volume Properties
Accessible surface: 592.856	Positive charged surface: 290.183	Negative charged surface: 302.673	Volume: 294.625
Hydrophobic surface: 264.565	Hydrophilic surface: 328.291

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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

MMs02964884
PUBCHEM-ZINC02948696