MMsINC Database Search


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

MMsINC code: MMs02197338

Type: Neutral
Formula: C₁₃H₁₁NO₃

SMILES:

O1c2c(OC(O)C1c1ncccc1)cccc2

InChI:

InChI=1/C13H11NO3/c15-13-12(9-5-3-4-8-14-9)16-10-6-1-2-7-11(10)17-13/h1-8,12-13,15H/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8705 kcal/mol

Physical Properties
Molecular Weight: 229.235 g/mol	logS: -1.97535	SlogP: 2.008	Reactive groups: 0

Topological Properties
Globularity: 0.101978	Sterimol/B1: 2.65712	Sterimol/B2: 3.44451	Sterimol/B3: 4.08036
Sterimol/B4: 5.36606	Sterimol/L: 13.9917

Surface and Volume Properties
Accessible surface: 439.156	Positive charged surface: 277.173	Negative charged surface: 161.983	Volume: 211.75
Hydrophobic surface: 373.861	Hydrophilic surface: 65.295

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.