MMsINC Database Search


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MMsINC code: MMs02330859

Type: Neutral
Formula: C₁₈H₁₆N₂O₃

SMILES:

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

InChI:

InChI=1/C18H16N2O3/c1-14(21)19-17-11-9-15(10-12-17)5-2-3-6-16-7-4-8-18(13-16)20(22)23/h2-13H,1H3,(H,19,21)/b5-2+,6-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.569 kcal/mol

Physical Properties
Molecular Weight: 308.337 g/mol	logS: -6.39146	SlogP: 4.2798	Reactive groups: 0

Topological Properties
Globularity: 0.00407843	Sterimol/B1: 2.24573	Sterimol/B2: 2.73805	Sterimol/B3: 4.25196
Sterimol/B4: 4.67764	Sterimol/L: 20.9857

Surface and Volume Properties
Accessible surface: 579.974	Positive charged surface: 275.599	Negative charged surface: 304.375	Volume: 298
Hydrophobic surface: 444.8	Hydrophilic surface: 135.174

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