MMsINC Database Search


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MMsINC code: MMs03033235

Type: Ionized
Formula: C₆H₆NO₃-

SMILES:

O=C(NC(C#C)C(=O)[O-])C

InChI:

InChI=1/C6H7NO3/c1-3-5(6(9)10)7-4(2)8/h1,5H,2H3,(H,7,8)(H,9,10)/p-1/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.55 kcal/mol

Physical Properties
Molecular Weight: 140.118 g/mol	logS: -0.94541	SlogP: -2.12579	Reactive groups: 0

Topological Properties
Globularity: 0.137037	Sterimol/B1: 2.62622	Sterimol/B2: 3.42074	Sterimol/B3: 4.06995
Sterimol/B4: 4.27407	Sterimol/L: 9.57038

Surface and Volume Properties
Accessible surface: 326.067	Positive charged surface: 137.391	Negative charged surface: 188.676	Volume: 131
Hydrophobic surface: 177.2	Hydrophilic surface: 148.867

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

MMs03033234
PUBCHEM-ZINC03647630