MMsINC Database Search


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

MMsINC code: MMs01372846

Type: Neutral
Formula: C₁₂H₁₇NO₃

SMILES:

O(CCCC)c1ccc(cc1OC)\C=N\O

InChI:

InChI=1/C12H17NO3/c1-3-4-7-16-11-6-5-10(9-13-14)8-12(11)15-2/h5-6,8-9,14H,3-4,7H2,1-2H3/b13-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0343 kcal/mol

Physical Properties
Molecular Weight: 223.272 g/mol	logS: -2.35117	SlogP: 2.6822	Reactive groups: 0

Topological Properties
Globularity: 0.0173932	Sterimol/B1: 2.378	Sterimol/B2: 2.38012	Sterimol/B3: 4.57751
Sterimol/B4: 6.25983	Sterimol/L: 15.8834

Surface and Volume Properties
Accessible surface: 488.725	Positive charged surface: 362.615	Negative charged surface: 126.11	Volume: 230.125
Hydrophobic surface: 355.064	Hydrophilic surface: 133.661

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.