MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03288098

Type: Neutral
Formula: C₁₀H₁₁NO₃

SMILES:

Oc1ccccc1/C(=N/CC(O)=O)/C

InChI:

InChI=1/C10H11NO3/c1-7(11-6-10(13)14)8-4-2-3-5-9(8)12/h2-5,12H,6H2,1H3,(H,13,14)/b11-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.072 kcal/mol

Physical Properties
Molecular Weight: 193.202 g/mol	logS: -1.42581	SlogP: 1.2858	Reactive groups: 0

Topological Properties
Globularity: 0.197473	Sterimol/B1: 2.35511	Sterimol/B2: 2.54678	Sterimol/B3: 4.25272
Sterimol/B4: 7.24546	Sterimol/L: 10.6445

Surface and Volume Properties
Accessible surface: 391.516	Positive charged surface: 231.644	Negative charged surface: 159.872	Volume: 181.75
Hydrophobic surface: 249.153	Hydrophilic surface: 142.363

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs03288100
PUBCHEM-ZINC05500264