MMsINC Database Search


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

MMsINC code: MMs03943626

Type: Neutral
Formula: C₁₂H₁₇NO₃

SMILES:

O(C(NC(OCC)=O)c1ccccc1)CC

InChI:

InChI=1/C12H17NO3/c1-3-15-11(13-12(14)16-4-2)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3,(H,13,14)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.60196 kcal/mol

Physical Properties
Molecular Weight: 223.272 g/mol	logS: -2.28562	SlogP: 2.5633	Reactive groups: 0

Topological Properties
Globularity: 0.103403	Sterimol/B1: 2.21316	Sterimol/B2: 2.63395	Sterimol/B3: 4.16162
Sterimol/B4: 8.16917	Sterimol/L: 14.1411

Surface and Volume Properties
Accessible surface: 483.595	Positive charged surface: 319.587	Negative charged surface: 164.008	Volume: 227.375
Hydrophobic surface: 384.585	Hydrophilic surface: 99.01

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.