MMsINC Database Search


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MMsINC code: MMs00800608

Type: Neutral
Formula: C₁₇H₁₆N₂O₅

SMILES:

O(CC=C)c1cc(ccc1)C(=O)Nc1ccc(OC)cc1[N+](=O)[O-]

InChI:

InChI=1/C17H16N2O5/c1-3-9-24-14-6-4-5-12(10-14)17(20)18-15-8-7-13(23-2)11-16(15)19(21)22/h3-8,10-11H,1,9H2,2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.477 kcal/mol

Physical Properties
Molecular Weight: 328.324 g/mol	logS: -4.74209	SlogP: 3.4205	Reactive groups: 0

Topological Properties
Globularity: 0.0134483	Sterimol/B1: 2.12004	Sterimol/B2: 2.65818	Sterimol/B3: 2.9668
Sterimol/B4: 7.5506	Sterimol/L: 19.4243

Surface and Volume Properties
Accessible surface: 578.441	Positive charged surface: 321.583	Negative charged surface: 256.858	Volume: 300.75
Hydrophobic surface: 401.238	Hydrophilic surface: 177.203

Pharmacophoric Properties
Hydrogen bond donors: 1	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.