MMsINC Database Search


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MMsINC code: MMs00615547

Type: Neutral
Formula: C₁₃H₁₃NO₅

SMILES:

O(C)c1cc(cc(OC)c1O)\C=C(/C#N)\C(OC)=O

InChI:

InChI=1/C13H13NO5/c1-17-10-5-8(6-11(18-2)12(10)15)4-9(7-14)13(16)19-3/h4-6,15H,1-3H3/b9-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0404 kcal/mol

Physical Properties
Molecular Weight: 263.249 g/mol	logS: -2.3982	SlogP: 1.48938	Reactive groups: 0

Topological Properties
Globularity: 0.0351091	Sterimol/B1: 2.03048	Sterimol/B2: 2.85171	Sterimol/B3: 3.46549
Sterimol/B4: 9.17035	Sterimol/L: 14.0104

Surface and Volume Properties
Accessible surface: 489.137	Positive charged surface: 364.001	Negative charged surface: 125.136	Volume: 240.75
Hydrophobic surface: 334.172	Hydrophilic surface: 154.965

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

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Ions/Tautomers related molecules: no related molecules available.