MMsINC Database Search


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MMsINC code: MMs02266938

Type: Ionized
Formula: C₈H₆NO₅-

SMILES:

O([N+](=O)[O-])C(C(=O)[O-])c1ccccc1

InChI:

InChI=1/C8H7NO5/c10-8(11)7(14-9(12)13)6-4-2-1-3-5-6/h1-5,7H,(H,10,11)/p-1/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1747 kcal/mol

Physical Properties
Molecular Weight: 196.138 g/mol	logS: -2.50822	SlogP: -0.2186	Reactive groups: 1

Topological Properties
Globularity: 0.141043	Sterimol/B1: 3.24923	Sterimol/B2: 3.55744	Sterimol/B3: 3.99867
Sterimol/B4: 4.19844	Sterimol/L: 11.2275

Surface and Volume Properties
Accessible surface: 359.102	Positive charged surface: 125.735	Negative charged surface: 233.367	Volume: 161.375
Hydrophobic surface: 190.403	Hydrophilic surface: 168.699

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02266937
NCID-ZINC01617968