MMsINC Database Search


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MMsINC code: MMs00779787

Type: Neutral
Formula: C₁₇H₁₃NO₅

SMILES:

o1c(ccc1\C=C(\C#N)/C(OCC)=O)-c1cc(ccc1)C(O)=O

InChI:

InChI=1/C17H13NO5/c1-2-22-17(21)13(10-18)9-14-6-7-15(23-14)11-4-3-5-12(8-11)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)=43.74 kcal/mol

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

Topological Properties
Globularity: 0.00486016	Sterimol/B1: 2.37534	Sterimol/B2: 2.37594	Sterimol/B3: 3.99815
Sterimol/B4: 7.74438	Sterimol/L: 16.8116

Surface and Volume Properties
Accessible surface: 557.07	Positive charged surface: 319.827	Negative charged surface: 237.243	Volume: 288.5
Hydrophobic surface: 351.521	Hydrophilic surface: 205.549

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

MMs00779788
CHEMBRIDGE-ZINC04723445