MMsINC Database Search


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

MMsINC code: MMs00127379

Type: Neutral
Formula: C₁₁H₁₃NO₃

SMILES:

O1C(CNC1=O)COc1ccccc1C

InChI:

InChI=1/C11H13NO3/c1-8-4-2-3-5-10(8)14-7-9-6-12-11(13)15-9/h2-5,9H,6-7H2,1H3,(H,12,13)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.4857 kcal/mol

Physical Properties
Molecular Weight: 207.229 g/mol	logS: -1.99396	SlogP: 1.48222	Reactive groups: 0

Topological Properties
Globularity: 0.0648757	Sterimol/B1: 1.969	Sterimol/B2: 2.90918	Sterimol/B3: 4.04601
Sterimol/B4: 6.78401	Sterimol/L: 12.8258

Surface and Volume Properties
Accessible surface: 425.076	Positive charged surface: 275.805	Negative charged surface: 149.271	Volume: 198.75
Hydrophobic surface: 316.528	Hydrophilic surface: 108.548

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.