MMsINC Database Search


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

MMsINC code: MMs03452198

Type: Neutral
Formula: C₁₃H₁₇NO₂

SMILES:

OC(=O)C(C1NCCCC1)c1ccccc1

InChI:

InChI=1/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16)/t11-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7241 kcal/mol

Physical Properties
Molecular Weight: 219.284 g/mol	logS: -1.8114	SlogP: 1.9969	Reactive groups: 0

Topological Properties
Globularity: 0.163203	Sterimol/B1: 3.53761	Sterimol/B2: 3.61455	Sterimol/B3: 4.11487
Sterimol/B4: 6.25417	Sterimol/L: 12.2191

Surface and Volume Properties
Accessible surface: 429.229	Positive charged surface: 297.565	Negative charged surface: 131.664	Volume: 221
Hydrophobic surface: 339.368	Hydrophilic surface: 89.861

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.