MMsINC Database Search


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MMsINC code: MMs01815174

Type: Neutral
Formula: C₁₅H₉NO₅

SMILES:

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

InChI:

InChI=1/C15H9NO5/c16-8-11(15(19)20)7-12-5-6-13(21-12)9-1-3-10(4-2-9)14(17)18/h1-7H,(H,17,18)(H,19,20)/b11-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6286 kcal/mol

Physical Properties
Molecular Weight: 283.239 g/mol	logS: -4.36321	SlogP: 2.63638	Reactive groups: 0

Topological Properties
Globularity: 8.83901e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09935	Sterimol/B3: 3.39854
Sterimol/B4: 5.75619	Sterimol/L: 16.4656

Surface and Volume Properties
Accessible surface: 489.259	Positive charged surface: 247.746	Negative charged surface: 241.513	Volume: 249.625
Hydrophobic surface: 243.41	Hydrophilic surface: 245.849

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs01815175
IBS-ZINC02250331