MMsINC Database Search


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

MMsINC code: MMs00020169

Type: Neutral
Formula: C₁₁H₁₅NO₄

SMILES:

O(C)c1cc(C(OCC)=O)c(N)cc1OC

InChI:

InChI=1/C11H15NO4/c1-4-16-11(13)7-5-9(14-2)10(15-3)6-8(7)12/h5-6H,4,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5414 kcal/mol

Physical Properties
Molecular Weight: 225.244 g/mol	logS: -1.91546	SlogP: 1.4627	Reactive groups: 0

Topological Properties
Globularity: 0.0209488	Sterimol/B1: 2.42753	Sterimol/B2: 2.54955	Sterimol/B3: 5.23044
Sterimol/B4: 5.5516	Sterimol/L: 14.6618

Surface and Volume Properties
Accessible surface: 453.011	Positive charged surface: 364.699	Negative charged surface: 88.3112	Volume: 216.25
Hydrophobic surface: 335.729	Hydrophilic surface: 117.282

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.