MMsINC Database Search


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MMsINC code: MMs00102824

Type: Neutral
Formula: C₁₆H₁₃NO₅

SMILES:

O(C(=O)c1cc([N+](=O)[O-])ccc1)c1ccc(cc1C(=O)C)C

InChI:

InChI=1/C16H13NO5/c1-10-6-7-15(14(8-10)11(2)18)22-16(19)12-4-3-5-13(9-12)17(20)21/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.179 kcal/mol

Physical Properties
Molecular Weight: 299.282 g/mol	logS: -5.07536	SlogP: 3.32502	Reactive groups: 0

Topological Properties
Globularity: 0.0922442	Sterimol/B1: 3.46263	Sterimol/B2: 4.22454	Sterimol/B3: 4.64417
Sterimol/B4: 6.19516	Sterimol/L: 16.0285

Surface and Volume Properties
Accessible surface: 523.542	Positive charged surface: 251.017	Negative charged surface: 272.524	Volume: 269.25
Hydrophobic surface: 390.498	Hydrophilic surface: 133.044

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.