MMsINC Database Search


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

MMsINC code: MMs03390418

Type: Neutral
Formula: C₁₂H₁₁NO₃

SMILES:

O1c2c(OC1)cc1N(C=CC(=O)c1c2)CC

InChI:

InChI=1/C12H11NO3/c1-2-13-4-3-10(14)8-5-11-12(6-9(8)13)16-7-15-11/h3-6H,2,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0836 kcal/mol

Physical Properties
Molecular Weight: 217.224 g/mol	logS: -2.32092	SlogP: 1.9516	Reactive groups: 1

Topological Properties
Globularity: 0.057876	Sterimol/B1: 2.07329	Sterimol/B2: 2.48627	Sterimol/B3: 3.41042
Sterimol/B4: 7.52642	Sterimol/L: 11.5982

Surface and Volume Properties
Accessible surface: 399.356	Positive charged surface: 256.651	Negative charged surface: 142.705	Volume: 196.875
Hydrophobic surface: 268.628	Hydrophilic surface: 130.728

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.