MMsINC Database Search


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MMsINC code: MMs00794770

Type: Neutral
Formula: C₁₄H₁₂N₂O₅

SMILES:

O(C)c1ccccc1C(=O)Nc1ccc([N+](=O)[O-])cc1O

InChI:

InChI=1/C14H12N2O5/c1-21-13-5-3-2-4-10(13)14(18)15-11-7-6-9(16(19)20)8-12(11)17/h2-8,17H,1H3,(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.367 kcal/mol

Physical Properties
Molecular Weight: 288.259 g/mol	logS: -3.83353	SlogP: 2.5613	Reactive groups: 0

Topological Properties
Globularity: 0.0240748	Sterimol/B1: 2.41018	Sterimol/B2: 2.50693	Sterimol/B3: 3.22556
Sterimol/B4: 7.39463	Sterimol/L: 15.5572

Surface and Volume Properties
Accessible surface: 503.653	Positive charged surface: 280.388	Negative charged surface: 223.265	Volume: 251.375
Hydrophobic surface: 341.567	Hydrophilic surface: 162.086

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: no related molecules available.