MMsINC Database Search


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MMsINC code: MMs01974392

Type: Ionized
Formula: C₁₁H₈NO₄-

SMILES:

O(C)c1cc(ccc1O)\C=C(\C#N)/C(=O)[O-]

InChI:

InChI=1/C11H9NO4/c1-16-10-5-7(2-3-9(10)13)4-8(6-12)11(14)15/h2-5,13H,1H3,(H,14,15)/p-1/b8-4-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1655 kcal/mol

Physical Properties
Molecular Weight: 218.188 g/mol	logS: -2.19594	SlogP: 0.057684	Reactive groups: 0

Topological Properties
Globularity: 0.0862474	Sterimol/B1: 2.11361	Sterimol/B2: 3.29686	Sterimol/B3: 3.86751
Sterimol/B4: 6.63521	Sterimol/L: 12.5672

Surface and Volume Properties
Accessible surface: 413.63	Positive charged surface: 223.479	Negative charged surface: 190.151	Volume: 196.5
Hydrophobic surface: 211.056	Hydrophilic surface: 202.574

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs01974391
IFLAB-ZINC00122668