MMsINC Database Search


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

MMsINC code: MMs02847254

Type: Neutral
Formula: C₁₂H₁₃NO₂

SMILES:

OCC(=O)c1c2c(n(c1)CC)cccc2

InChI:

InChI=1/C12H13NO2/c1-2-13-7-10(12(15)8-14)9-5-3-4-6-11(9)13/h3-7,14H,2,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.202 kcal/mol

Physical Properties
Molecular Weight: 203.241 g/mol	logS: -1.99837	SlogP: 2.1026	Reactive groups: 0

Topological Properties
Globularity: 0.0545529	Sterimol/B1: 2.1015	Sterimol/B2: 2.35115	Sterimol/B3: 3.45053
Sterimol/B4: 8.26785	Sterimol/L: 11.943

Surface and Volume Properties
Accessible surface: 415.757	Positive charged surface: 257.729	Negative charged surface: 151.504	Volume: 202.75
Hydrophobic surface: 296.597	Hydrophilic surface: 119.16

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.