MMsINC Database Search


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MMsINC code: MMs03468262

Type: Neutral
Formula: C₁₉H₁₂N₂O₅

SMILES:

O1c2c(c3c(cc2)cccc3)C(=CC1=O)COc1cccnc1[N+](=O)[O-]

InChI:

InChI=1/C19H12N2O5/c22-17-10-13(11-25-16-6-3-9-20-19(16)21(23)24)18-14-5-2-1-4-12(14)7-8-15(18)26-17/h1-10H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.363 kcal/mol

Physical Properties
Molecular Weight: 348.314 g/mol	logS: -6.34654	SlogP: 3.5244	Reactive groups: 0

Topological Properties
Globularity: 0.0242856	Sterimol/B1: 2.4812	Sterimol/B2: 2.75491	Sterimol/B3: 2.81758
Sterimol/B4: 9.37202	Sterimol/L: 14.5427

Surface and Volume Properties
Accessible surface: 538.669	Positive charged surface: 259.009	Negative charged surface: 270.019	Volume: 298.75
Hydrophobic surface: 375.759	Hydrophilic surface: 162.91

Pharmacophoric Properties
Hydrogen bond donors: 0	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.