MMsINC Database Search


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MMsINC code: MMs00581120

Type: Neutral
Formula: C₁₃H₁₄N₂O₄

SMILES:

OC(=O)\C=C/C(=O)Nc1ccc(N(C(=O)C)C)cc1

InChI:

InChI=1/C13H14N2O4/c1-9(16)15(2)11-5-3-10(4-6-11)14-12(17)7-8-13(18)19/h3-8H,1-2H3,(H,14,17)(H,18,19)/b8-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.773 kcal/mol

Physical Properties
Molecular Weight: 262.265 g/mol	logS: -2.19209	SlogP: 1.2486	Reactive groups: 0

Topological Properties
Globularity: 0.0355586	Sterimol/B1: 2.80888	Sterimol/B2: 3.25442	Sterimol/B3: 4.01484
Sterimol/B4: 4.13324	Sterimol/L: 15.7914

Surface and Volume Properties
Accessible surface: 484.981	Positive charged surface: 297.702	Negative charged surface: 187.279	Volume: 238.625
Hydrophobic surface: 328.292	Hydrophilic surface: 156.689

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: no related molecules available.