MMsINC Database Search


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

MMsINC code: MMs00519645

Type: Neutral
Formula: C₁₀H₁₃NO₂

SMILES:

Oc1ccc(cc1)C(NC(=O)C)C

InChI:

InChI=1/C10H13NO2/c1-7(11-8(2)12)9-3-5-10(13)6-4-9/h3-7,13H,1-2H3,(H,11,12)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.7373 kcal/mol

Physical Properties
Molecular Weight: 179.219 g/mol	logS: -1.50363	SlogP: 1.6848	Reactive groups: 0

Topological Properties
Globularity: 0.125937	Sterimol/B1: 2.33334	Sterimol/B2: 2.39534	Sterimol/B3: 4.10634
Sterimol/B4: 5.23685	Sterimol/L: 12.7125

Surface and Volume Properties
Accessible surface: 399.16	Positive charged surface: 240.884	Negative charged surface: 158.276	Volume: 182.25
Hydrophobic surface: 281.82	Hydrophilic surface: 117.34

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.