MMsINC Database Search


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MMsINC code: MMs03297456

Type: Ionized
Formula: C₁₆H₁₁N₂O₄-

SMILES:

o1c(ccc1\C=C(/C(=O)NC)\C#N)-c1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C16H12N2O4/c1-18-15(19)12(9-17)8-13-5-6-14(22-13)10-3-2-4-11(7-10)16(20)21/h2-8H,1H3,(H,18,19)(H,20,21)/p-1/b12-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.8512 kcal/mol

Physical Properties
Molecular Weight: 295.274 g/mol	logS: -4.80039	SlogP: 0.963084	Reactive groups: 0

Topological Properties
Globularity: 0.0152883	Sterimol/B1: 2.73406	Sterimol/B2: 3.30931	Sterimol/B3: 4.3847
Sterimol/B4: 6.85667	Sterimol/L: 15.5469

Surface and Volume Properties
Accessible surface: 524.213	Positive charged surface: 279.946	Negative charged surface: 244.267	Volume: 269.875
Hydrophobic surface: 337.709	Hydrophilic surface: 186.504

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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:

Parent related molecule:

MMs03297455
PUBCHEM-ZINC05525880