MMsINC Database Search


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

MMsINC code: MMs00498564

Type: Neutral
Formula: C₁₂H₁₃NO₅

SMILES:

O1c2cc(C(=O)C)c(NC(OCC)=O)cc2OC1

InChI:

InChI=1/C12H13NO5/c1-3-16-12(15)13-9-5-11-10(17-6-18-11)4-8(9)7(2)14/h4-5H,3,6H2,1-2H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7072 kcal/mol

Physical Properties
Molecular Weight: 251.238 g/mol	logS: -2.25837	SlogP: 2.1863	Reactive groups: 0

Topological Properties
Globularity: 0.0259473	Sterimol/B1: 2.5758	Sterimol/B2: 2.83753	Sterimol/B3: 4.81748
Sterimol/B4: 6.05507	Sterimol/L: 13.9597

Surface and Volume Properties
Accessible surface: 472.838	Positive charged surface: 325.426	Negative charged surface: 147.411	Volume: 223.75
Hydrophobic surface: 309.791	Hydrophilic surface: 163.047

Pharmacophoric Properties
Hydrogen bond donors: 1	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.