MMsINC Database Search


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

MMsINC code: MMs02366063

Type: Neutral
Formula: C₁₉H₁₃NO₃

SMILES:

O1c2c(-c3c(c(nc(c3)-c3ccc(O)cc3)C)C1=O)cccc2

InChI:

InChI=1/C19H13NO3/c1-11-18-15(14-4-2-3-5-17(14)23-19(18)22)10-16(20-11)12-6-8-13(21)9-7-12/h2-10,21H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.205 kcal/mol

Physical Properties
Molecular Weight: 303.317 g/mol	logS: -5.78004	SlogP: 3.96222	Reactive groups: 0

Topological Properties
Globularity: 0.00757055	Sterimol/B1: 1.969	Sterimol/B2: 2.40755	Sterimol/B3: 2.52225
Sterimol/B4: 9.19286	Sterimol/L: 15.4266

Surface and Volume Properties
Accessible surface: 517.218	Positive charged surface: 272.698	Negative charged surface: 228.793	Volume: 281.25
Hydrophobic surface: 405.199	Hydrophilic surface: 112.019

Pharmacophoric Properties
Hydrogen bond donors: 1	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.