MMsINC Database Search


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MMsINC code: MMs03766508

Type: Neutral
Formula: C₁₃H₁₄N₂O₃

SMILES:

O(C)c1ccccc1\C=C/1\NC(=O)N(CC)C\1=O

InChI:

InChI=1/C13H14N2O3/c1-3-15-12(16)10(14-13(15)17)8-9-6-4-5-7-11(9)18-2/h4-8H,3H2,1-2H3,(H,14,17)/b10-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2943 kcal/mol

Physical Properties
Molecular Weight: 246.266 g/mol	logS: -2.75135	SlogP: 1.6078	Reactive groups: 0

Topological Properties
Globularity: 0.036558	Sterimol/B1: 2.37256	Sterimol/B2: 3.81884	Sterimol/B3: 4.06559
Sterimol/B4: 5.73746	Sterimol/L: 14.0197

Surface and Volume Properties
Accessible surface: 466.985	Positive charged surface: 306.158	Negative charged surface: 160.827	Volume: 231.875
Hydrophobic surface: 343.067	Hydrophilic surface: 123.918

Pharmacophoric Properties
Hydrogen bond donors: 1	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.