MMsINC Database Search


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

MMsINC code: MMs02921847

Type: Neutral
Formula: C₁₂H₁₇NO₂

SMILES:

O(C(=O)NCCCCc1ccccc1)C

InChI:

InChI=1/C12H17NO2/c1-15-12(14)13-10-6-5-9-11-7-3-2-4-8-11/h2-4,7-8H,5-6,9-10H2,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.52624 kcal/mol

Physical Properties
Molecular Weight: 207.273 g/mol	logS: -2.38629	SlogP: 2.36527	Reactive groups: 0

Topological Properties
Globularity: 0.0495009	Sterimol/B1: 2.75599	Sterimol/B2: 3.61978	Sterimol/B3: 3.62176
Sterimol/B4: 3.70441	Sterimol/L: 17.0056

Surface and Volume Properties
Accessible surface: 472.461	Positive charged surface: 337.661	Negative charged surface: 134.799	Volume: 221.25
Hydrophobic surface: 402.955	Hydrophilic surface: 69.506

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