MMsINC Database Search


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

MMsINC code: MMs03336766

Type: Neutral
Formula: C₁₁H₁₃NO₃

SMILES:

O(C(=O)\C=C(\OCC)/N)c1ccccc1

InChI:

InChI=1/C11H13NO3/c1-2-14-10(12)8-11(13)15-9-6-4-3-5-7-9/h3-8H,2,12H2,1H3/b10-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9946 kcal/mol

Physical Properties
Molecular Weight: 207.229 g/mol	logS: -2.3978	SlogP: 1.4286	Reactive groups: 0

Topological Properties
Globularity: 0.0451309	Sterimol/B1: 3.01403	Sterimol/B2: 3.02321	Sterimol/B3: 3.39596
Sterimol/B4: 3.94027	Sterimol/L: 15.6183

Surface and Volume Properties
Accessible surface: 443.281	Positive charged surface: 278.152	Negative charged surface: 165.129	Volume: 201.875
Hydrophobic surface: 346.684	Hydrophilic surface: 96.597

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

MMs03336767
PUBCHEM-ZINC05650478