MMsINC Database Search


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MMsINC code: MMs00823290

Type: Ionized
Formula: C₁₃H₁₀NO₄-

SMILES:

o1c(ccc1\C=N\c1cc(C(=O)[O-])c(O)cc1)C

InChI:

InChI=1/C13H11NO4/c1-8-2-4-10(18-8)7-14-9-3-5-12(15)11(6-9)13(16)17/h2-7,15H,1H3,(H,16,17)/p-1/b14-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.1748 kcal/mol

Physical Properties
Molecular Weight: 244.226 g/mol	logS: -3.24248	SlogP: 1.40772	Reactive groups: 0

Topological Properties
Globularity: 0.0549183	Sterimol/B1: 2.54326	Sterimol/B2: 3.39417	Sterimol/B3: 4.50922
Sterimol/B4: 5.24418	Sterimol/L: 15.0999

Surface and Volume Properties
Accessible surface: 465.107	Positive charged surface: 239.022	Negative charged surface: 226.085	Volume: 222.625
Hydrophobic surface: 319.445	Hydrophilic surface: 145.662

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

MMs00823289
CHEMBRIDGE-ZINC04991550