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MMsINC code: MMs01974391

Type: Neutral
Formula: C₁₁H₉NO₄

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)/b8-4-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.447 kcal/mol

Physical Properties
Molecular Weight: 219.196 g/mol	logS: -1.93549	SlogP: 1.39238	Reactive groups: 0

Topological Properties
Globularity: 0.0955096	Sterimol/B1: 2.28931	Sterimol/B2: 2.73359	Sterimol/B3: 3.38617
Sterimol/B4: 6.36671	Sterimol/L: 12.5183

Surface and Volume Properties
Accessible surface: 420.667	Positive charged surface: 267.703	Negative charged surface: 152.963	Volume: 198.25
Hydrophobic surface: 208.03	Hydrophilic surface: 212.637

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01974392
IFLAB-ZINC00122668