MMsINC Database Search


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MMsINC code: MMs02124632

Type: Neutral
Formula: C₁₃H₁₂N₂O₄

SMILES:

O(C)c1ccc(cc1)\C=C(\C(=O)NCC(O)=O)/C#N

InChI:

InChI=1/C13H12N2O4/c1-19-11-4-2-9(3-5-11)6-10(7-14)13(18)15-8-12(16)17/h2-6H,8H2,1H3,(H,15,18)(H,16,17)/b10-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1633 kcal/mol

Physical Properties
Molecular Weight: 260.249 g/mol	logS: -2.47001	SlogP: 0.802984	Reactive groups: 0

Topological Properties
Globularity: 0.0145142	Sterimol/B1: 2.3559	Sterimol/B2: 2.62769	Sterimol/B3: 2.97134
Sterimol/B4: 5.90687	Sterimol/L: 17.0482

Surface and Volume Properties
Accessible surface: 489.895	Positive charged surface: 297.086	Negative charged surface: 192.808	Volume: 239.875
Hydrophobic surface: 275.32	Hydrophilic surface: 214.575

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs02124633
KEYORGANICS-ZINC04110142