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MMsINC code: MMs03877108

Type: Neutral
Formula: C₁₂H₁₃NO₄

SMILES:

O(C)c1ccccc1\C=C(/NC(=O)C)\C(O)=O

InChI:

InChI=1/C12H13NO4/c1-8(14)13-10(12(15)16)7-9-5-3-4-6-11(9)17-2/h3-7H,1-2H3,(H,13,14)(H,15,16)/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2732 kcal/mol

Physical Properties
Molecular Weight: 235.239 g/mol	logS: -2.15596	SlogP: 1.2568	Reactive groups: 0

Topological Properties
Globularity: 0.0601568	Sterimol/B1: 2.64125	Sterimol/B2: 3.74078	Sterimol/B3: 4.17617
Sterimol/B4: 5.61387	Sterimol/L: 13.1698

Surface and Volume Properties
Accessible surface: 450.49	Positive charged surface: 293.074	Negative charged surface: 157.416	Volume: 218.75
Hydrophobic surface: 329.92	Hydrophilic surface: 120.57

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03877109
PUBCHEM-ZINC06856860