MMsINC Database Search


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MMsINC code: MMs02628488

Type: Neutral
Formula: C₁₇H₁₁NO₄

SMILES:

O(C(=O)c1ccccc1[N+](=O)[O-])c1cc2c(cc1)cccc2

InChI:

InChI=1/C17H11NO4/c19-17(15-7-3-4-8-16(15)18(20)21)22-14-10-9-12-5-1-2-6-13(12)11-14/h1-11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.131 kcal/mol

Physical Properties
Molecular Weight: 293.278 g/mol	logS: -6.16705	SlogP: 3.9672	Reactive groups: 0

Topological Properties
Globularity: 0.0105959	Sterimol/B1: 2.83694	Sterimol/B2: 2.89068	Sterimol/B3: 4.42644
Sterimol/B4: 4.76335	Sterimol/L: 16.3183

Surface and Volume Properties
Accessible surface: 504.678	Positive charged surface: 224.595	Negative charged surface: 270.064	Volume: 263
Hydrophobic surface: 413.755	Hydrophilic surface: 90.923

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.