MMsINC Database Search


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

MMsINC code: MMs00171907

Type: Neutral
Formula: C₁₃H₁₅NO₄

SMILES:

O1CCCC1C(=O)Nc1ccc(cc1)C(OC)=O

InChI:

InChI=1/C13H15NO4/c1-17-13(16)9-4-6-10(7-5-9)14-12(15)11-3-2-8-18-11/h4-7,11H,2-3,8H2,1H3,(H,14,15)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7005 kcal/mol

Physical Properties
Molecular Weight: 249.266 g/mol	logS: -2.66372	SlogP: 1.5907	Reactive groups: 0

Topological Properties
Globularity: 0.024567	Sterimol/B1: 2.81329	Sterimol/B2: 3.41351	Sterimol/B3: 3.45258
Sterimol/B4: 4.12298	Sterimol/L: 16.3629

Surface and Volume Properties
Accessible surface: 483.285	Positive charged surface: 342.278	Negative charged surface: 141.007	Volume: 232.625
Hydrophobic surface: 390.624	Hydrophilic surface: 92.661

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