MMsINC Database Search


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

MMsINC code: MMs00611777

Type: Neutral
Formula: C₁₁H₁₅NO₃

SMILES:

O(CC)c1ccc(NC(=O)COC)cc1

InChI:

InChI=1/C11H15NO3/c1-3-15-10-6-4-9(5-7-10)12-11(13)8-14-2/h4-7H,3,8H2,1-2H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1543 kcal/mol

Physical Properties
Molecular Weight: 209.245 g/mol	logS: -2.1072	SlogP: 1.6702	Reactive groups: 0

Topological Properties
Globularity: 0.0176923	Sterimol/B1: 2.37492	Sterimol/B2: 2.84874	Sterimol/B3: 3.49644
Sterimol/B4: 4.23683	Sterimol/L: 16.5828

Surface and Volume Properties
Accessible surface: 456.631	Positive charged surface: 337.545	Negative charged surface: 119.086	Volume: 208.5
Hydrophobic surface: 368.031	Hydrophilic surface: 88.6

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.