MMsINC Database Search


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

MMsINC code: MMs02759781

Type: Neutral
Formula: C₁₂H₁₃NO₂

SMILES:

OCC(CO)c1c2c(ncc1)cccc2

InChI:

InChI=1/C12H13NO2/c14-7-9(8-15)10-5-6-13-12-4-2-1-3-11(10)12/h1-6,9,14-15H,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5025 kcal/mol

Physical Properties
Molecular Weight: 203.241 g/mol	logS: -1.47793	SlogP: 1.303	Reactive groups: 0

Topological Properties
Globularity: 0.205135	Sterimol/B1: 2.5417	Sterimol/B2: 3.59884	Sterimol/B3: 4.57997
Sterimol/B4: 7.03227	Sterimol/L: 11.4285

Surface and Volume Properties
Accessible surface: 406.147	Positive charged surface: 282.168	Negative charged surface: 120.429	Volume: 198.375
Hydrophobic surface: 290.067	Hydrophilic surface: 116.08

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.