MMsINC Database Search


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

MMsINC code: MMs02342017

Type: Neutral
Formula: C₁₁H₁₃NO₄

SMILES:

O1c2cc(ccc2OC1)C(O)CNC(=O)C

InChI:

InChI=1/C11H13NO4/c1-7(13)12-5-9(14)8-2-3-10-11(4-8)16-6-15-10/h2-4,9,14H,5-6H2,1H3,(H,12,13)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7791 kcal/mol

Physical Properties
Molecular Weight: 223.228 g/mol	logS: -1.29093	SlogP: 0.6803	Reactive groups: 0

Topological Properties
Globularity: 0.0635611	Sterimol/B1: 2.69044	Sterimol/B2: 3.34927	Sterimol/B3: 3.49845
Sterimol/B4: 4.50629	Sterimol/L: 14.8503

Surface and Volume Properties
Accessible surface: 432.061	Positive charged surface: 282.56	Negative charged surface: 149.502	Volume: 206.25
Hydrophobic surface: 283.846	Hydrophilic surface: 148.215

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.