MMsINC Database Search


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MMsINC code: MMs00674894

Type: Neutral
Formula: C₁₈H₁₈N₂O₆

SMILES:

O(CC(=O)Nc1ccccc1OC)c1ccc(cc1OC)\C=C\[N+](=O)[O-]

InChI:

InChI=1/C18H18N2O6/c1-24-15-6-4-3-5-14(15)19-18(21)12-26-16-8-7-13(9-10-20(22)23)11-17(16)25-2/h3-11H,12H2,1-2H3,(H,19,21)/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.021 kcal/mol

Physical Properties
Molecular Weight: 358.35 g/mol	logS: -4.53929	SlogP: 2.9687	Reactive groups: 1

Topological Properties
Globularity: 0.0133515	Sterimol/B1: 2.31481	Sterimol/B2: 2.71751	Sterimol/B3: 3.61052
Sterimol/B4: 8.7509	Sterimol/L: 19.5484

Surface and Volume Properties
Accessible surface: 639.154	Positive charged surface: 401.315	Negative charged surface: 237.839	Volume: 325.5
Hydrophobic surface: 488.192	Hydrophilic surface: 150.962

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.