MMsINC Database Search


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

MMsINC code: MMs02217211

Type: Neutral
Formula: C₁₃H₁₉NO₂

SMILES:

O(CC)c1ccccc1C(=O)NCC(C)C

InChI:

InChI=1/C13H19NO2/c1-4-16-12-8-6-5-7-11(12)13(15)14-9-10(2)3/h5-8,10H,4,9H2,1-3H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1639 kcal/mol

Physical Properties
Molecular Weight: 221.3 g/mol	logS: -2.63935	SlogP: 2.4711	Reactive groups: 0

Topological Properties
Globularity: 0.0363139	Sterimol/B1: 1.969	Sterimol/B2: 2.9837	Sterimol/B3: 3.15698
Sterimol/B4: 8.36478	Sterimol/L: 14.1262

Surface and Volume Properties
Accessible surface: 482.428	Positive charged surface: 333.452	Negative charged surface: 148.976	Volume: 237
Hydrophobic surface: 385.723	Hydrophilic surface: 96.705

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.