MMsINC Database Search


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

MMsINC code: MMs03107154

Type: Neutral
Formula: C₁₃H₁₅NO

SMILES:

O=Cc1c2c(n(c1)C(CC)C)cccc2

InChI:

InChI=1/C13H15NO/c1-3-10(2)14-8-11(9-15)12-6-4-5-7-13(12)14/h4-10H,3H2,1-2H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3293 kcal/mol

Physical Properties
Molecular Weight: 201.269 g/mol	logS: -2.43109	SlogP: 3.5203	Reactive groups: 1

Topological Properties
Globularity: 0.111526	Sterimol/B1: 2.49567	Sterimol/B2: 4.37754	Sterimol/B3: 4.73715
Sterimol/B4: 6.28287	Sterimol/L: 11.9024

Surface and Volume Properties
Accessible surface: 424.615	Positive charged surface: 250.148	Negative charged surface: 167.957	Volume: 215
Hydrophobic surface: 311.5	Hydrophilic surface: 113.115

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.