MMsINC Database Search


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

MMsINC code: MMs00024969

Type: Neutral
Formula: C₁₀H₁₃NO₂

SMILES:

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

InChI:

InChI=1/C10H13NO2/c1-11(2)9-6-4-8(5-7-9)10(12)13-3/h4-7H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2012 kcal/mol

Physical Properties
Molecular Weight: 179.219 g/mol	logS: -1.69402	SlogP: 1.5392	Reactive groups: 0

Topological Properties
Globularity: 0.0173773	Sterimol/B1: 2.37708	Sterimol/B2: 2.51328	Sterimol/B3: 2.85184
Sterimol/B4: 4.63868	Sterimol/L: 13.1102

Surface and Volume Properties
Accessible surface: 396.385	Positive charged surface: 308.175	Negative charged surface: 88.2103	Volume: 185.375
Hydrophobic surface: 356.814	Hydrophilic surface: 39.571

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.