MMsINC Database Search


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

MMsINC code: MMs03883902

Type: Neutral
Formula: C₉H₁₁NO₃

SMILES:

O(CC(OCC)=O)c1cccnc1

InChI:

InChI=1/C9H11NO3/c1-2-12-9(11)7-13-8-4-3-5-10-6-8/h3-6H,2,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5434 kcal/mol

Physical Properties
Molecular Weight: 181.191 g/mol	logS: -0.9125	SlogP: 1.0235	Reactive groups: 1

Topological Properties
Globularity: 0.0148692	Sterimol/B1: 2.37555	Sterimol/B2: 2.37637	Sterimol/B3: 2.94497
Sterimol/B4: 4.18303	Sterimol/L: 14.6435

Surface and Volume Properties
Accessible surface: 406.972	Positive charged surface: 290.124	Negative charged surface: 116.847	Volume: 175.5
Hydrophobic surface: 315.708	Hydrophilic surface: 91.264

Pharmacophoric Properties
Hydrogen bond donors: 0	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.