MMsINC Database Search


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

MMsINC code: MMs02264868

Type: Neutral
Formula: C₁₃H₁₃NO

SMILES:

O=C1C(CCCC1C#N)c1ccccc1

InChI:

InChI=1/C13H13NO/c14-9-11-7-4-8-12(13(11)15)10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-8H2/t11-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5301 kcal/mol

Physical Properties
Molecular Weight: 199.253 g/mol	logS: -2.82727	SlogP: 2.66298	Reactive groups: 0

Topological Properties
Globularity: 0.165846	Sterimol/B1: 3.15116	Sterimol/B2: 3.6156	Sterimol/B3: 4.09194
Sterimol/B4: 4.62851	Sterimol/L: 11.9842

Surface and Volume Properties
Accessible surface: 410.869	Positive charged surface: 238.967	Negative charged surface: 171.902	Volume: 205
Hydrophobic surface: 314.745	Hydrophilic surface: 96.124

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.