MMsINC Database Search


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MMsINC code: MMs02334225

Type: Ionized
Formula: C₁₀H₈NO₅-

SMILES:

O=C(CCC(=O)[O-])c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C10H9NO5/c12-9(5-6-10(13)14)7-1-3-8(4-2-7)11(15)16/h1-4H,5-6H2,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0721 kcal/mol

Physical Properties
Molecular Weight: 222.176 g/mol	logS: -2.50015	SlogP: 0.3076	Reactive groups: 0

Topological Properties
Globularity: 0.0130045	Sterimol/B1: 2.37759	Sterimol/B2: 2.37866	Sterimol/B3: 2.53673
Sterimol/B4: 5.23199	Sterimol/L: 14.7676

Surface and Volume Properties
Accessible surface: 406.013	Positive charged surface: 169.072	Negative charged surface: 236.941	Volume: 185.5
Hydrophobic surface: 194.308	Hydrophilic surface: 211.705

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02334224
NCID-ZINC01705730