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MMsINC code: MMs03258414

Type: Neutral
Formula: C₁₂H₁₃NO₃

SMILES:

Oc1ccccc1C(=O)N\C(=C\C(=O)C)\C

InChI:

InChI=1/C12H13NO3/c1-8(7-9(2)14)13-12(16)10-5-3-4-6-11(10)15/h3-7,15H,1-2H3,(H,13,16)/b8-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9354 kcal/mol

Physical Properties
Molecular Weight: 219.24 g/mol	logS: -2.0865	SlogP: 1.6148	Reactive groups: 1

Topological Properties
Globularity: 0.119755	Sterimol/B1: 2.09015	Sterimol/B2: 2.31044	Sterimol/B3: 4.73376
Sterimol/B4: 6.42638	Sterimol/L: 12.931

Surface and Volume Properties
Accessible surface: 442.244	Positive charged surface: 261.191	Negative charged surface: 181.053	Volume: 212.75
Hydrophobic surface: 348.29	Hydrophilic surface: 93.954

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs03258415
PUBCHEM-ZINC05407976