MMsINC Database Search


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MMsINC code: MMs01896252

Type: Neutral
Formula: C₁₇H₁₃NO₅

SMILES:

o1c(ccc1\C=C(/C#N)\C(OCC)=O)-c1ccc(cc1)C(O)=O

InChI:

InChI=1/C17H13NO5/c1-2-22-17(21)13(10-18)9-14-7-8-15(23-14)11-3-5-12(6-4-11)16(19)20/h3-9H,2H2,1H3,(H,19,20)/b13-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.646 kcal/mol

Physical Properties
Molecular Weight: 311.293 g/mol	logS: -5.10275	SlogP: 3.11488	Reactive groups: 0

Topological Properties
Globularity: 0.0671902	Sterimol/B1: 2.09367	Sterimol/B2: 2.34692	Sterimol/B3: 5.06069
Sterimol/B4: 8.6049	Sterimol/L: 16.7999

Surface and Volume Properties
Accessible surface: 547.161	Positive charged surface: 291.32	Negative charged surface: 255.841	Volume: 285
Hydrophobic surface: 317.753	Hydrophilic surface: 229.408

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules

MMs01896253
IBS-ZINC04812691