MMsINC Database Search


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

MMsINC code: MMs02333253

Type: Neutral
Formula: C₁₀H₁₃NO₂

SMILES:

OC(CNC(=O)C)c1ccccc1

InChI:

InChI=1/C10H13NO2/c1-8(12)11-7-10(13)9-5-3-2-4-6-9/h2-6,10,13H,7H2,1H3,(H,11,12)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.5337 kcal/mol

Physical Properties
Molecular Weight: 179.219 g/mol	logS: -1.33583	SlogP: 0.9516	Reactive groups: 0

Topological Properties
Globularity: 0.0730969	Sterimol/B1: 3.42213	Sterimol/B2: 3.57474	Sterimol/B3: 3.59725
Sterimol/B4: 3.65406	Sterimol/L: 13.4869

Surface and Volume Properties
Accessible surface: 395.427	Positive charged surface: 238.352	Negative charged surface: 157.075	Volume: 181.375
Hydrophobic surface: 304.186	Hydrophilic surface: 91.241

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.