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MMsINC code: MMs02381418

Type: Ionized
Formula: C₁₀H₆NO₃-

SMILES:

Oc1ccc(cc1)\C=C(\C#N)/C(=O)[O-]

InChI:

InChI=1/C10H7NO3/c11-6-8(10(13)14)5-7-1-3-9(12)4-2-7/h1-5,12H,(H,13,14)/p-1/b8-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.9349 kcal/mol

Physical Properties
Molecular Weight: 188.162 g/mol	logS: -2.14556	SlogP: 0.049084	Reactive groups: 0

Topological Properties
Globularity: 0.0787035	Sterimol/B1: 2.097	Sterimol/B2: 3.31585	Sterimol/B3: 4.55811
Sterimol/B4: 4.74842	Sterimol/L: 12.6943

Surface and Volume Properties
Accessible surface: 377.541	Positive charged surface: 165.494	Negative charged surface: 212.048	Volume: 172
Hydrophobic surface: 173.994	Hydrophilic surface: 203.547

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:

MMs02381417
NCID-ZINC03871479