MMsINC Database Search


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

MMsINC code: MMs00006447

Type: Neutral
Formula: C₁₀H₁₃NO₂

SMILES:

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

InChI:

InChI=1/C10H13NO2/c1-7-2-4-8(5-3-7)9(11)6-10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.0463 kcal/mol

Physical Properties
Molecular Weight: 179.219 g/mol	logS: -1.40148	SlogP: 1.56502	Reactive groups: 0

Topological Properties
Globularity: 0.0975406	Sterimol/B1: 2.77819	Sterimol/B2: 3.5224	Sterimol/B3: 3.54048
Sterimol/B4: 3.87725	Sterimol/L: 13.0529

Surface and Volume Properties
Accessible surface: 394.137	Positive charged surface: 244.041	Negative charged surface: 150.096	Volume: 181.125
Hydrophobic surface: 250.388	Hydrophilic surface: 143.749

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.