MMsINC Database Search


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MMsINC code: MMs03876858

Type: Neutral
Formula: C₁₂H₁₃NO₅

SMILES:

O(C)c1ccc(cc1O)\C=C(/NC(=O)C)\C(O)=O

InChI:

InChI=1/C12H13NO5/c1-7(14)13-9(12(16)17)5-8-3-4-11(18-2)10(15)6-8/h3-6,15H,1-2H3,(H,13,14)(H,16,17)/b9-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6121 kcal/mol

Physical Properties
Molecular Weight: 251.238 g/mol	logS: -1.79401	SlogP: 0.9624	Reactive groups: 0

Topological Properties
Globularity: 0.0454564	Sterimol/B1: 2.92785	Sterimol/B2: 3.66548	Sterimol/B3: 3.75365
Sterimol/B4: 4.49307	Sterimol/L: 15.6966

Surface and Volume Properties
Accessible surface: 462.603	Positive charged surface: 304.531	Negative charged surface: 158.072	Volume: 224.625
Hydrophobic surface: 290.237	Hydrophilic surface: 172.366

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs03876859
PUBCHEM-ZINC06856706