MMsINC Database Search


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

MMsINC code: MMs00060095

Type: Neutral
Formula: C₁₀H₁₃NO₂

SMILES:

O(CC)c1ccccc1NC(=O)C

InChI:

InChI=1/C10H13NO2/c1-3-13-10-7-5-4-6-9(10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2302 kcal/mol

Physical Properties
Molecular Weight: 179.219 g/mol	logS: -1.97192	SlogP: 2.0437	Reactive groups: 0

Topological Properties
Globularity: 0.0332029	Sterimol/B1: 2.09207	Sterimol/B2: 2.40842	Sterimol/B3: 2.45615
Sterimol/B4: 7.4559	Sterimol/L: 11.7778

Surface and Volume Properties
Accessible surface: 402.894	Positive charged surface: 263.299	Negative charged surface: 139.595	Volume: 183.5
Hydrophobic surface: 327.917	Hydrophilic surface: 74.977

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.