MMsINC Database Search


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MMsINC code: MMs00596552

Type: Neutral
Formula: C₁₇H₁₁NO₄

SMILES:

O(C(=O)c1cc([N+](=O)[O-])ccc1)c1cc2c(cc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1841 kcal/mol

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

Topological Properties
Globularity: 0.0555463	Sterimol/B1: 3.44095	Sterimol/B2: 3.59128	Sterimol/B3: 3.61638
Sterimol/B4: 4.01623	Sterimol/L: 17.3182

Surface and Volume Properties
Accessible surface: 520.857	Positive charged surface: 228.189	Negative charged surface: 281.566	Volume: 264
Hydrophobic surface: 407.09	Hydrophilic surface: 113.767

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.