MMsINC Database Search


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MMsINC code: MMs00795682

Type: Neutral
Formula: C₁₅H₁₄N₂O₅

SMILES:

O(CC)c1ccc(cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1O

InChI:

InChI=1/C15H14N2O5/c1-2-22-12-6-3-10(4-7-12)15(19)16-13-8-5-11(17(20)21)9-14(13)18/h3-9,18H,2H2,1H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3811 kcal/mol

Physical Properties
Molecular Weight: 302.286 g/mol	logS: -4.16074	SlogP: 2.9514	Reactive groups: 0

Topological Properties
Globularity: 0.0135118	Sterimol/B1: 2.59409	Sterimol/B2: 2.72632	Sterimol/B3: 3.71497
Sterimol/B4: 4.85993	Sterimol/L: 18.4841

Surface and Volume Properties
Accessible surface: 540.971	Positive charged surface: 289.247	Negative charged surface: 251.725	Volume: 266
Hydrophobic surface: 347.593	Hydrophilic surface: 193.378

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.