MMsINC Database Search


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

MMsINC code: MMs03419849

Type: Ionized
Formula: C₁₆H₁₂NO₃-

SMILES:

O=C([O-])c1cc2c(-c3c(cccc3)C2NC(=O)C)cc1

InChI:

InChI=1/C16H13NO3/c1-9(18)17-15-13-5-3-2-4-11(13)12-7-6-10(16(19)20)8-14(12)15/h2-8,15H,1H3,(H,17,18)(H,19,20)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.717 kcal/mol

Physical Properties
Molecular Weight: 266.276 g/mol	logS: -4.317	SlogP: 1.3515	Reactive groups: 0

Topological Properties
Globularity: 0.0696054	Sterimol/B1: 2.27923	Sterimol/B2: 2.33007	Sterimol/B3: 4.08003
Sterimol/B4: 9.27744	Sterimol/L: 13.1616

Surface and Volume Properties
Accessible surface: 477.63	Positive charged surface: 228.109	Negative charged surface: 238.634	Volume: 250.875
Hydrophobic surface: 344.698	Hydrophilic surface: 132.932

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

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:

Parent related molecule:

MMs03419848
PUBCHEM-ZINC05856327