MMsINC Database Search


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

MMsINC code: MMs00006073

Type: Neutral
Formula: C₁₁H₁₅NO₂

SMILES:

O(C(=O)c1ccc(N(C)C)cc1)CC

InChI:

InChI=1/C11H15NO2/c1-4-14-11(13)9-5-7-10(8-6-9)12(2)3/h5-8H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9833 kcal/mol

Physical Properties
Molecular Weight: 193.246 g/mol	logS: -2.02123	SlogP: 1.9293	Reactive groups: 0

Topological Properties
Globularity: 0.016804	Sterimol/B1: 2.51277	Sterimol/B2: 2.51408	Sterimol/B3: 2.82215
Sterimol/B4: 5.10646	Sterimol/L: 14.5908

Surface and Volume Properties
Accessible surface: 429.979	Positive charged surface: 318.716	Negative charged surface: 111.263	Volume: 202.125
Hydrophobic surface: 369.487	Hydrophilic surface: 60.492

Pharmacophoric Properties
Hydrogen bond donors: 0	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.