MMsINC Database Search


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MMsINC code: MMs00345327

Type: Ionized
Formula: C₁₀H₈NO₄-

SMILES:

O1N=C(CC1C(=O)[O-])c1ccccc1O

InChI:

InChI=1/C10H9NO4/c12-8-4-2-1-3-6(8)7-5-9(10(13)14)15-11-7/h1-4,9,12H,5H2,(H,13,14)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0317 kcal/mol

Physical Properties
Molecular Weight: 206.177 g/mol	logS: -1.84244	SlogP: -0.3649	Reactive groups: 0

Topological Properties
Globularity: 0.0264011	Sterimol/B1: 2.50611	Sterimol/B2: 2.70471	Sterimol/B3: 2.8875
Sterimol/B4: 5.70087	Sterimol/L: 13.1252

Surface and Volume Properties
Accessible surface: 378.196	Positive charged surface: 181.227	Negative charged surface: 196.969	Volume: 178.25
Hydrophobic surface: 215.435	Hydrophilic surface: 162.761

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00345326
ASINEX-ZINC04505270