MMsINC Database Search


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MMsINC code: MMs00317641

Type: Neutral
Formula: C₉H₇NO₆

SMILES:

O1CCOc2cc([N+](=O)[O-])c(cc12)C(O)=O

InChI:

InChI=1/C9H7NO6/c11-9(12)5-3-7-8(16-2-1-15-7)4-6(5)10(13)14/h3-4H,1-2H2,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4815 kcal/mol

Physical Properties
Molecular Weight: 225.156 g/mol	logS: -2.39411	SlogP: 1.0642	Reactive groups: 0

Topological Properties
Globularity: 0.0352894	Sterimol/B1: 2.89249	Sterimol/B2: 2.92103	Sterimol/B3: 2.92807
Sterimol/B4: 5.77184	Sterimol/L: 11.3624

Surface and Volume Properties
Accessible surface: 378.891	Positive charged surface: 220.273	Negative charged surface: 158.618	Volume: 174.875
Hydrophobic surface: 199.686	Hydrophilic surface: 179.205

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs00317642
ASINEX-ZINC04205455