MMsINC Database Search


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MMsINC code: MMs01718013

Type: Tautomer
Formula: C₁₇H₁₃NO₃

SMILES:

o1c2c(nc1/C(=C/c1ccccc1)/CC(O)=O)cccc2

InChI:

InChI=1/C17H13NO3/c19-16(20)11-13(10-12-6-2-1-3-7-12)17-18-14-8-4-5-9-15(14)21-17/h1-10H,11H2,(H,19,20)/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0798 kcal/mol

Physical Properties
Molecular Weight: 279.295 g/mol	logS: -3.98134	SlogP: 3.8431	Reactive groups: 0

Topological Properties
Globularity: 0.0288261	Sterimol/B1: 3.01708	Sterimol/B2: 3.23665	Sterimol/B3: 3.70077
Sterimol/B4: 6.16996	Sterimol/L: 15.9905

Surface and Volume Properties
Accessible surface: 508.992	Positive charged surface: 285.928	Negative charged surface: 223.064	Volume: 264.75
Hydrophobic surface: 393.684	Hydrophilic surface: 115.308

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

Parent related molecule:

MMs01718012
ENAMINE-ZINC07000947