MMsINC Database Search


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

MMsINC code: MMs00074312

Type: Neutral
Formula: C₁₅H₁₁NO₃

SMILES:

O1C(=Nc2c(cccc2)C1=O)c1ccc(OC)cc1

InChI:

InChI=1/C15H11NO3/c1-18-11-8-6-10(7-9-11)14-16-13-5-3-2-4-12(13)15(17)19-14/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9525 kcal/mol

Physical Properties
Molecular Weight: 253.257 g/mol	logS: -4.56554	SlogP: 2.9439	Reactive groups: 0

Topological Properties
Globularity: 0.00671036	Sterimol/B1: 2.42814	Sterimol/B2: 2.48081	Sterimol/B3: 3.26303
Sterimol/B4: 5.57051	Sterimol/L: 16.1349

Surface and Volume Properties
Accessible surface: 473.612	Positive charged surface: 284.722	Negative charged surface: 188.89	Volume: 237.375
Hydrophobic surface: 392.609	Hydrophilic surface: 81.003

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.