MMsINC Database Search


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MMsINC code: MMs03805732

Type: Ionized
Formula: C₁₃H₁₀NO₃-

SMILES:

Oc1ccc2c(cccc2)c1\C=N\CC(=O)[O-]

InChI:

InChI=1/C13H11NO3/c15-12-6-5-9-3-1-2-4-10(9)11(12)7-14-8-13(16)17/h1-7,15H,8H2,(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)=62.5939 kcal/mol

Physical Properties
Molecular Weight: 228.227 g/mol	logS: -3.25798	SlogP: 0.7142	Reactive groups: 0

Topological Properties
Globularity: 0.0324853	Sterimol/B1: 2.75163	Sterimol/B2: 3.09284	Sterimol/B3: 3.33103
Sterimol/B4: 6.67951	Sterimol/L: 13.1814

Surface and Volume Properties
Accessible surface: 428.639	Positive charged surface: 209.182	Negative charged surface: 206.859	Volume: 211.875
Hydrophobic surface: 297.031	Hydrophilic surface: 131.608

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:

MMs03805731
PUBCHEM-ZINC06576412