MMsINC Database Search


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MMsINC code: MMs01586888

Type: Neutral
Formula: C₁₇H₁₆N₂O₆

SMILES:

O(CC(=O)Nc1cc(ccc1C)C(OC)=O)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C17H16N2O6/c1-11-7-8-12(17(21)24-2)9-13(11)18-16(20)10-25-15-6-4-3-5-14(15)19(22)23/h3-9H,10H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.877 kcal/mol

Physical Properties
Molecular Weight: 344.323 g/mol	logS: -4.76412	SlogP: 2.70732	Reactive groups: 0

Topological Properties
Globularity: 0.0166504	Sterimol/B1: 2.0381	Sterimol/B2: 2.5201	Sterimol/B3: 3.16084
Sterimol/B4: 9.22146	Sterimol/L: 17.8138

Surface and Volume Properties
Accessible surface: 594.159	Positive charged surface: 349.973	Negative charged surface: 244.186	Volume: 307.25
Hydrophobic surface: 445.937	Hydrophilic surface: 148.222

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.