MMsINC Database Search


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

MMsINC code: MMs00798427

Type: Neutral
Formula: C₁₃H₁₇NO₂

SMILES:

O(CC=C)c1cc(ccc1)C(=O)NCCC

InChI:

InChI=1/C13H17NO2/c1-3-8-14-13(15)11-6-5-7-12(10-11)16-9-4-2/h4-7,10H,2-3,8-9H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2858 kcal/mol

Physical Properties
Molecular Weight: 219.284 g/mol	logS: -2.6066	SlogP: 2.3912	Reactive groups: 0

Topological Properties
Globularity: 0.0149798	Sterimol/B1: 2.57913	Sterimol/B2: 2.67996	Sterimol/B3: 3.25247
Sterimol/B4: 5.03427	Sterimol/L: 17.8286

Surface and Volume Properties
Accessible surface: 492.316	Positive charged surface: 312.474	Negative charged surface: 179.842	Volume: 232.125
Hydrophobic surface: 360.247	Hydrophilic surface: 132.069

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.