MMsINC Database Search


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

MMsINC code: MMs02238960

Type: Neutral
Formula: C₁₂H₁₅NO

SMILES:

OCCCc1c2c([nH]c1C)cccc2

InChI:

InChI=1/C12H15NO/c1-9-10(6-4-8-14)11-5-2-3-7-12(11)13-9/h2-3,5,7,13-14H,4,6,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.1262 kcal/mol

Physical Properties
Molecular Weight: 189.258 g/mol	logS: -2.02243	SlogP: 2.40119	Reactive groups: 0

Topological Properties
Globularity: 0.0654201	Sterimol/B1: 2.23594	Sterimol/B2: 2.78632	Sterimol/B3: 3.13657
Sterimol/B4: 7.52018	Sterimol/L: 12.7264

Surface and Volume Properties
Accessible surface: 416.183	Positive charged surface: 275.577	Negative charged surface: 135.611	Volume: 203.75
Hydrophobic surface: 334.371	Hydrophilic surface: 81.812

Pharmacophoric Properties
Hydrogen bond donors: 2	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.