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MMsINC code: MMs01693610

Type: Neutral
Formula: C₁₆H₉NO₇

SMILES:

O1c2cc(Oc3ccc([N+](=O)[O-])cc3C(O)=O)ccc2C=CC1=O

InChI:

InChI=1/C16H9NO7/c18-15-6-2-9-1-4-11(8-14(9)24-15)23-13-5-3-10(17(21)22)7-12(13)16(19)20/h1-8H,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.446 kcal/mol

Physical Properties
Molecular Weight: 327.248 g/mol	logS: -5.31334	SlogP: 3.0175	Reactive groups: 0

Topological Properties
Globularity: 0.0761981	Sterimol/B1: 2.34875	Sterimol/B2: 4.9089	Sterimol/B3: 5.40607
Sterimol/B4: 5.6139	Sterimol/L: 15.7115

Surface and Volume Properties
Accessible surface: 523.834	Positive charged surface: 240.597	Negative charged surface: 283.237	Volume: 266.375
Hydrophobic surface: 280.975	Hydrophilic surface: 242.859

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01693611
ENAMINE-ZINC06653314