MMsINC Database Search


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MMsINC code: MMs01581192

Type: Neutral
Formula: C₁₄H₁₂N₂O₅

SMILES:

O(C)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1O

InChI:

InChI=1/C14H12N2O5/c1-21-13-7-4-10(8-12(13)17)15-14(18)9-2-5-11(6-3-9)16(19)20/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)=102.811 kcal/mol

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

Topological Properties
Globularity: 0.0165239	Sterimol/B1: 2.44742	Sterimol/B2: 3.03501	Sterimol/B3: 3.13259
Sterimol/B4: 5.00911	Sterimol/L: 17.8824

Surface and Volume Properties
Accessible surface: 503.517	Positive charged surface: 275.729	Negative charged surface: 227.787	Volume: 250.875
Hydrophobic surface: 327.172	Hydrophilic surface: 176.345

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.