MMsINC Database Search


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MMsINC code: MMs01320119

Type: Neutral
Formula: C₁₂H₉NO₅

SMILES:

o1c(ccc1[N+](=O)[O-])C(OCc1ccccc1)=O

InChI:

InChI=1/C12H9NO5/c14-12(10-6-7-11(18-10)13(15)16)17-8-9-4-2-1-3-5-9/h1-7H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.49 kcal/mol

Physical Properties
Molecular Weight: 247.206 g/mol	logS: -4.38757	SlogP: 2.8112	Reactive groups: 0

Topological Properties
Globularity: 0.0743737	Sterimol/B1: 3.61716	Sterimol/B2: 3.61859	Sterimol/B3: 3.92549
Sterimol/B4: 5.52816	Sterimol/L: 14.4133

Surface and Volume Properties
Accessible surface: 470.736	Positive charged surface: 213.898	Negative charged surface: 256.839	Volume: 215.25
Hydrophobic surface: 307.323	Hydrophilic surface: 163.413

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.