MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01815176

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)=55.7113 kcal/mol

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

Topological Properties
Globularity: 0.0243152	Sterimol/B1: 2.34523	Sterimol/B2: 3.3238	Sterimol/B3: 3.69405
Sterimol/B4: 5.5499	Sterimol/L: 16.7836

Surface and Volume Properties
Accessible surface: 496.695	Positive charged surface: 256.579	Negative charged surface: 240.116	Volume: 251.5
Hydrophobic surface: 245.928	Hydrophilic surface: 250.767

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

search links for this molecule:

Ions/Tautomers related molecules

MMs01815177
IBS-ZINC02250332