MMsINC Database Search


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MMsINC code: MMs03778936

Type: Ionized
Formula: C₈H₆NO₅-

SMILES:

Oc1cc(cc([N+](=O)[O-])c1C)C(=O)[O-]

InChI:

InChI=1/C8H7NO5/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10/h2-3,10H,1H3,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6121 kcal/mol

Physical Properties
Molecular Weight: 196.138 g/mol	logS: -2.20348	SlogP: -0.02768	Reactive groups: 0

Topological Properties
Globularity: 0.0362836	Sterimol/B1: 2.64363	Sterimol/B2: 2.83952	Sterimol/B3: 3.98291
Sterimol/B4: 5.36714	Sterimol/L: 10.3636

Surface and Volume Properties
Accessible surface: 351.947	Positive charged surface: 137.648	Negative charged surface: 214.299	Volume: 156.5
Hydrophobic surface: 143.578	Hydrophilic surface: 208.369

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs03778935
PUBCHEM-ZINC06520488