MMsINC Database Search


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MMsINC code: MMs01581206

Type: Neutral
Formula: C₁₅H₁₄N₂O₅

SMILES:

O(C)c1ccc(NC(=O)c2cc(C)c([N+](=O)[O-])cc2)cc1O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.393 kcal/mol

Physical Properties
Molecular Weight: 302.286 g/mol	logS: -3.994	SlogP: 2.86972	Reactive groups: 0

Topological Properties
Globularity: 0.0198978	Sterimol/B1: 2.38622	Sterimol/B2: 2.77764	Sterimol/B3: 3.51167
Sterimol/B4: 5.72989	Sterimol/L: 17.8749

Surface and Volume Properties
Accessible surface: 520.67	Positive charged surface: 295.095	Negative charged surface: 225.575	Volume: 266.875
Hydrophobic surface: 352.056	Hydrophilic surface: 168.614

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.