MMsINC Database Search


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

MMsINC code: MMs02380698

Type: Neutral
Formula: C₉H₉NO₂

SMILES:

O1c2c(CC(N)C1=O)cccc2

InChI:

InChI=1/C9H9NO2/c10-7-5-6-3-1-2-4-8(6)12-9(7)11/h1-4,7H,5,10H2/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4757 kcal/mol

Physical Properties
Molecular Weight: 163.176 g/mol	logS: -2.01801	SlogP: 0.47537	Reactive groups: 0

Topological Properties
Globularity: 0.139174	Sterimol/B1: 3.14735	Sterimol/B2: 3.29832	Sterimol/B3: 3.33682
Sterimol/B4: 4.72575	Sterimol/L: 9.83078

Surface and Volume Properties
Accessible surface: 336.84	Positive charged surface: 192.718	Negative charged surface: 144.122	Volume: 152.875
Hydrophobic surface: 222.491	Hydrophilic surface: 114.349

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.