MMsINC Database Search


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MMsINC code: MMs00824137

Type: Neutral
Formula: C₂₀H₁₅NO₄

SMILES:

o1c(ccc1\C=C\C(=O)c1ccc(cc1)C)-c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C20H15NO4/c1-14-6-8-15(9-7-14)19(22)12-10-16-11-13-20(25-16)17-4-2-3-5-18(17)21(23)24/h2-13H,1H3/b12-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.77 kcal/mol

Physical Properties
Molecular Weight: 333.343 g/mol	logS: -7.37441	SlogP: 5.05932	Reactive groups: 1

Topological Properties
Globularity: 0.0340925	Sterimol/B1: 2.55317	Sterimol/B2: 3.06766	Sterimol/B3: 4.51954
Sterimol/B4: 7.79317	Sterimol/L: 17.0034

Surface and Volume Properties
Accessible surface: 594.053	Positive charged surface: 287.879	Negative charged surface: 306.174	Volume: 314.5
Hydrophobic surface: 497.012	Hydrophilic surface: 97.041

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.