MMsINC Database Search


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MMsINC code: MMs03340190

Type: Neutral
Formula: C₁₂H₁₁NO₄

SMILES:

O(C)c1cc(ccc1O)\C=C\C(OCC#N)=O

InChI:

InChI=1/C12H11NO4/c1-16-11-8-9(2-4-10(11)14)3-5-12(15)17-7-6-13/h2-5,8,14H,7H2,1H3/b5-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1992 kcal/mol

Physical Properties
Molecular Weight: 233.223 g/mol	logS: -2.33823	SlogP: 1.48078	Reactive groups: 0

Topological Properties
Globularity: 0.00974164	Sterimol/B1: 1.969	Sterimol/B2: 2.35959	Sterimol/B3: 2.44746
Sterimol/B4: 6.82478	Sterimol/L: 15.9523

Surface and Volume Properties
Accessible surface: 472.784	Positive charged surface: 288.835	Negative charged surface: 183.948	Volume: 218.625
Hydrophobic surface: 273.839	Hydrophilic surface: 198.945

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: no related molecules available.