MMsINC Database Search


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MMsINC code: MMs00504080

Type: Neutral
Formula: C₁₇H₁₆N₂O₅

SMILES:

O(Cc1ccc([N+](=O)[O-])cc1)C(=O)CNC(=O)Cc1ccccc1

InChI:

InChI=1/C17H16N2O5/c20-16(10-13-4-2-1-3-5-13)18-11-17(21)24-12-14-6-8-15(9-7-14)19(22)23/h1-9H,10-12H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2266 kcal/mol

Physical Properties
Molecular Weight: 328.324 g/mol	logS: -4.55878	SlogP: 2.26327	Reactive groups: 1

Topological Properties
Globularity: 0.0474754	Sterimol/B1: 2.35057	Sterimol/B2: 3.61443	Sterimol/B3: 3.66233
Sterimol/B4: 5.31484	Sterimol/L: 20.2839

Surface and Volume Properties
Accessible surface: 605.773	Positive charged surface: 325.949	Negative charged surface: 279.824	Volume: 298.375
Hydrophobic surface: 429.429	Hydrophilic surface: 176.344

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.