MMsINC Database Search


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

MMsINC code: MMs00005625

Type: Neutral
Formula: C₁₀H₁₃NO₂

SMILES:

O(C(=O)Cc1ccc(N)cc1)CC

InChI:

InChI=1/C10H13NO2/c1-2-13-10(12)7-8-3-5-9(11)6-4-8/h3-6H,2,7,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9695 kcal/mol

Physical Properties
Molecular Weight: 179.219 g/mol	logS: -1.87617	SlogP: 1.37437	Reactive groups: 1

Topological Properties
Globularity: 0.067158	Sterimol/B1: 2.57583	Sterimol/B2: 3.62323	Sterimol/B3: 3.6237
Sterimol/B4: 3.64085	Sterimol/L: 14.0267

Surface and Volume Properties
Accessible surface: 407.588	Positive charged surface: 284.754	Negative charged surface: 122.834	Volume: 183.375
Hydrophobic surface: 288.762	Hydrophilic surface: 118.826

Pharmacophoric Properties
Hydrogen bond donors: 1	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.