MMsINC Database Search


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MMsINC code: MMs00002871

Type: Neutral
Formula: C₁₁H₇NO₄

SMILES:

o1c(ccc1C=O)-c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C11H7NO4/c13-7-8-5-6-11(16-8)9-3-1-2-4-10(9)12(14)15/h1-7H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.721 kcal/mol

Physical Properties
Molecular Weight: 217.18 g/mol	logS: -4.32797	SlogP: 2.6673	Reactive groups: 1

Topological Properties
Globularity: 0.0544274	Sterimol/B1: 2.54354	Sterimol/B2: 2.74833	Sterimol/B3: 3.30399
Sterimol/B4: 6.3178	Sterimol/L: 12.5586

Surface and Volume Properties
Accessible surface: 394.726	Positive charged surface: 189.226	Negative charged surface: 205.5	Volume: 185.125
Hydrophobic surface: 260.64	Hydrophilic surface: 134.086

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.