MMsINC Database Search


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

MMsINC code: MMs02395186

Type: Tautomer
Formula: C₁₈H₁₃NO₃

SMILES:

Oc1ccccc1/C(/O)=C/C(=O)c1nc2c(cc1)cccc2

InChI:

InChI=1/C18H13NO3/c20-16-8-4-2-6-13(16)17(21)11-18(22)15-10-9-12-5-1-3-7-14(12)19-15/h1-11,20-21H/b17-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7422 kcal/mol

Physical Properties
Molecular Weight: 291.306 g/mol	logS: -4.0171	SlogP: 3.7222	Reactive groups: 1

Topological Properties
Globularity: 0.037977	Sterimol/B1: 3.31108	Sterimol/B2: 3.43887	Sterimol/B3: 3.58478
Sterimol/B4: 6.12379	Sterimol/L: 15.8217

Surface and Volume Properties
Accessible surface: 529.083	Positive charged surface: 290.369	Negative charged surface: 234.23	Volume: 275.5
Hydrophobic surface: 403.571	Hydrophilic surface: 125.512

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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:

Parent related molecule:

MMs02395185
NCID-ZINC04706844