MMsINC Database Search


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

MMsINC code: MMs00011281

Type: Neutral
Formula: C₁₀H₁₁NO₂

SMILES:

OC(=O)C1(N)Cc2c(C1)cccc2

InChI:

InChI=1/C10H11NO2/c11-10(9(12)13)5-7-3-1-2-4-8(7)6-10/h1-4H,5-6,11H2,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1192 kcal/mol

Physical Properties
Molecular Weight: 177.203 g/mol	logS: -1.29098	SlogP: 0.56724	Reactive groups: 0

Topological Properties
Globularity: 0.127886	Sterimol/B1: 3.31036	Sterimol/B2: 3.32513	Sterimol/B3: 3.65447
Sterimol/B4: 4.55076	Sterimol/L: 11.6923

Surface and Volume Properties
Accessible surface: 369.029	Positive charged surface: 220.829	Negative charged surface: 148.2	Volume: 171
Hydrophobic surface: 234.023	Hydrophilic surface: 135.006

Pharmacophoric Properties
Hydrogen bond donors: 3	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.