MMsINC Database Search


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MMsINC code: MMs00317642

Type: Ionized
Formula: C₉H₆NO₆-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5058 kcal/mol

Physical Properties
Molecular Weight: 224.148 g/mol	logS: -2.65456	SlogP: -0.2705	Reactive groups: 0

Topological Properties
Globularity: 0.0507905	Sterimol/B1: 2.87027	Sterimol/B2: 2.99302	Sterimol/B3: 3.03761
Sterimol/B4: 5.36764	Sterimol/L: 11.1692

Surface and Volume Properties
Accessible surface: 374.065	Positive charged surface: 177.549	Negative charged surface: 196.516	Volume: 171.875
Hydrophobic surface: 195.623	Hydrophilic surface: 178.442

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs00317641
ASINEX-ZINC04205455