MMsINC Database Search


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MMsINC code: MMs01745768

Type: Neutral
Formula: C₁₄H₁₁NO₆

SMILES:

Oc1cc(O)cc(O)c1C(=O)Cc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C14H11NO6/c16-10-6-12(18)14(13(19)7-10)11(17)5-8-1-3-9(4-2-8)15(20)21/h1-4,6-7,16,18-19H,5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5948 kcal/mol

Physical Properties
Molecular Weight: 289.243 g/mol	logS: -3.22354	SlogP: 2.13697	Reactive groups: 0

Topological Properties
Globularity: 0.0660112	Sterimol/B1: 2.47014	Sterimol/B2: 3.31935	Sterimol/B3: 4.76344
Sterimol/B4: 5.00207	Sterimol/L: 16.1905

Surface and Volume Properties
Accessible surface: 488.707	Positive charged surface: 253.86	Negative charged surface: 234.847	Volume: 244.625
Hydrophobic surface: 257.388	Hydrophilic surface: 231.319

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: no related molecules available.