MMsINC Database Search


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MMsINC code: MMs00645027

Type: Neutral
Formula: C₁₄H₉NO₅

SMILES:

O(C(=O)c1ccccc1[N+](=O)[O-])c1cc(ccc1)C=O

InChI:

InChI=1/C14H9NO5/c16-9-10-4-3-5-11(8-10)20-14(17)12-6-1-2-7-13(12)15(18)19/h1-9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1557 kcal/mol

Physical Properties
Molecular Weight: 271.228 g/mol	logS: -4.29528	SlogP: 2.6265	Reactive groups: 1

Topological Properties
Globularity: 0.0527069	Sterimol/B1: 2.21172	Sterimol/B2: 2.54918	Sterimol/B3: 3.89739
Sterimol/B4: 6.31128	Sterimol/L: 14.9666

Surface and Volume Properties
Accessible surface: 473.563	Positive charged surface: 225.867	Negative charged surface: 247.696	Volume: 234.25
Hydrophobic surface: 318.49	Hydrophilic surface: 155.073

Pharmacophoric Properties
Hydrogen bond donors: 0	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.