MMsINC Database Search


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MMsINC code: MMs00062165

Type: Neutral
Formula: C₁₇H₁₁NO₄

SMILES:

O(C(=O)c1ccc([N+](=O)[O-])cc1)c1cc2c(cc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9219 kcal/mol

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

Topological Properties
Globularity: 0.0405825	Sterimol/B1: 3.20338	Sterimol/B2: 3.37984	Sterimol/B3: 4.08168
Sterimol/B4: 4.08976	Sterimol/L: 17.8413

Surface and Volume Properties
Accessible surface: 522.511	Positive charged surface: 228.07	Negative charged surface: 283.338	Volume: 264.125
Hydrophobic surface: 408.375	Hydrophilic surface: 114.136

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.