MMsINC Database Search


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

MMsINC code: MMs00020246

Type: Neutral
Formula: C₇H₉NO₂

SMILES:

O(C(=O)c1n(ccc1)C)C

InChI:

InChI=1/C7H9NO2/c1-8-5-3-4-6(8)7(9)10-2/h3-5H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.3014 kcal/mol

Physical Properties
Molecular Weight: 139.154 g/mol	logS: -0.25676	SlogP: 1.1709	Reactive groups: 0

Topological Properties
Globularity: 0.0319287	Sterimol/B1: 2.20997	Sterimol/B2: 2.37918	Sterimol/B3: 2.51311
Sterimol/B4: 6.05695	Sterimol/L: 10.4303

Surface and Volume Properties
Accessible surface: 329.515	Positive charged surface: 233.708	Negative charged surface: 95.8076	Volume: 138.5
Hydrophobic surface: 266.022	Hydrophilic surface: 63.493

Pharmacophoric Properties
Hydrogen bond donors: 0	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.