MMsINC Database Search


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MMsINC code: MMs00605741

Type: Neutral
Formula: C₁₇H₁₆N₂O₄

SMILES:

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

InChI:

InChI=1/C17H16N2O4/c1-13-2-6-15(7-3-13)18-17(20)12-23-16-8-4-14(5-9-16)10-11-19(21)22/h2-11H,12H2,1H3,(H,18,20)/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.962 kcal/mol

Physical Properties
Molecular Weight: 312.325 g/mol	logS: -4.91245	SlogP: 3.25992	Reactive groups: 1

Topological Properties
Globularity: 0.00868766	Sterimol/B1: 2.57432	Sterimol/B2: 2.64385	Sterimol/B3: 3.94206
Sterimol/B4: 4.32214	Sterimol/L: 20.7804

Surface and Volume Properties
Accessible surface: 586.463	Positive charged surface: 307.113	Negative charged surface: 279.35	Volume: 291.375
Hydrophobic surface: 443.54	Hydrophilic surface: 142.923

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.