MMsINC Database Search


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

MMsINC code: MMs01251562

Type: Neutral
Formula: C₁₁H₁₁NO₂

SMILES:

OC(=O)c1c2c(n(c1)CC)cccc2

InChI:

InChI=1/C11H11NO2/c1-2-12-7-9(11(13)14)8-5-3-4-6-10(8)12/h3-7H,2H2,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.1328 kcal/mol

Physical Properties
Molecular Weight: 189.214 g/mol	logS: -1.8654	SlogP: 2.6258	Reactive groups: 0

Topological Properties
Globularity: 0.0664982	Sterimol/B1: 2.10356	Sterimol/B2: 3.45108	Sterimol/B3: 4.11658
Sterimol/B4: 6.29608	Sterimol/L: 10.9114

Surface and Volume Properties
Accessible surface: 380.952	Positive charged surface: 223.343	Negative charged surface: 153.038	Volume: 185.75
Hydrophobic surface: 251.365	Hydrophilic surface: 129.587

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

MMs01251563
ENAMINE-ZINC02523064