MMsINC Database Search


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MMsINC code: MMs00458165

Type: Neutral
Formula: C₁₂H₁₃NO₃

SMILES:

O(C)c1c2NC(=O)C(CC)=C(O)c2ccc1

InChI:

InChI=1/C12H13NO3/c1-3-7-11(14)8-5-4-6-9(16-2)10(8)13-12(7)15/h4-6H,3H2,1-2H3,(H2,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9921 kcal/mol

Physical Properties
Molecular Weight: 219.24 g/mol	logS: -2.47182	SlogP: 2.3264	Reactive groups: 0

Topological Properties
Globularity: 0.0393217	Sterimol/B1: 2.14032	Sterimol/B2: 3.51707	Sterimol/B3: 3.74467
Sterimol/B4: 5.09908	Sterimol/L: 12.9519

Surface and Volume Properties
Accessible surface: 419.536	Positive charged surface: 290.502	Negative charged surface: 129.034	Volume: 206.25
Hydrophobic surface: 301.188	Hydrophilic surface: 118.348

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: no related molecules available.