MMsINC Database Search


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

MMsINC code: MMs03039211

Type: Neutral
Formula: C₁₂H₁₇NO₄

SMILES:

O(CC)c1cc(ccc1OC)C(N)(C(O)=O)C

InChI:

InChI=1/C12H17NO4/c1-4-17-10-7-8(5-6-9(10)16-3)12(2,13)11(14)15/h5-7H,4,13H2,1-3H3,(H,14,15)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5382 kcal/mol

Physical Properties
Molecular Weight: 239.271 g/mol	logS: -1.80082	SlogP: 1.6639	Reactive groups: 0

Topological Properties
Globularity: 0.105752	Sterimol/B1: 2.55334	Sterimol/B2: 3.38681	Sterimol/B3: 3.89688
Sterimol/B4: 8.29613	Sterimol/L: 11.378

Surface and Volume Properties
Accessible surface: 468.748	Positive charged surface: 334.422	Negative charged surface: 134.326	Volume: 229.875
Hydrophobic surface: 291.859	Hydrophilic surface: 176.889

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs03039212
PUBCHEM-ZINC03677093