MMsINC Database Search


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

MMsINC code: MMs03644375

Type: Neutral
Formula: C₁₁H₁₅NO₄

SMILES:

O(C)c1ccccc1C(=O)NC(CO)CO

InChI:

InChI=1/C11H15NO4/c1-16-10-5-3-2-4-9(10)11(15)12-8(6-13)7-14/h2-5,8,13-14H,6-7H2,1H3,(H,12,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7177 kcal/mol

Physical Properties
Molecular Weight: 225.244 g/mol	logS: -1.17631	SlogP: -0.2218	Reactive groups: 0

Topological Properties
Globularity: 0.0793653	Sterimol/B1: 2.56518	Sterimol/B2: 3.27153	Sterimol/B3: 4.11388
Sterimol/B4: 7.20111	Sterimol/L: 11.9767

Surface and Volume Properties
Accessible surface: 449.455	Positive charged surface: 342.992	Negative charged surface: 106.462	Volume: 213.25
Hydrophobic surface: 333.408	Hydrophilic surface: 116.047

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.