MMsINC Database Search


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

MMsINC code: MMs02160555

Type: Neutral
Formula: C₁₁H₁₁NO₃

SMILES:

O(C(=O)c1cc(cnc1)C#CCO)CC

InChI:

InChI=1/C11H11NO3/c1-2-15-11(14)10-6-9(4-3-5-13)7-12-8-10/h6-8,13H,2,5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.7976 kcal/mol

Physical Properties
Molecular Weight: 205.213 g/mol	logS: -1.53494	SlogP: 0.602108	Reactive groups: 0

Topological Properties
Globularity: 0.0109314	Sterimol/B1: 2.37612	Sterimol/B2: 2.37646	Sterimol/B3: 3.43065
Sterimol/B4: 4.4079	Sterimol/L: 16.5426

Surface and Volume Properties
Accessible surface: 453.479	Positive charged surface: 317.003	Negative charged surface: 136.476	Volume: 199.625
Hydrophobic surface: 286.668	Hydrophilic surface: 166.811

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.