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MMsINC code: MMs03727792

Type: Neutral
Formula: C₁₁H₁₃NO₄

SMILES:

Oc1ccccc1\C=N/C(C(O)C)C(O)=O

InChI:

InChI=1/C11H13NO4/c1-7(13)10(11(15)16)12-6-8-4-2-3-5-9(8)14/h2-7,10,13-14H,1H3,(H,15,16)/b12-6-/t7-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.874 kcal/mol

Physical Properties
Molecular Weight: 223.228 g/mol	logS: -1.24432	SlogP: 0.6451	Reactive groups: 0

Topological Properties
Globularity: 0.185851	Sterimol/B1: 2.17058	Sterimol/B2: 4.05704	Sterimol/B3: 4.20885
Sterimol/B4: 5.73766	Sterimol/L: 11.1325

Surface and Volume Properties
Accessible surface: 419.439	Positive charged surface: 258.632	Negative charged surface: 160.807	Volume: 204
Hydrophobic surface: 219.112	Hydrophilic surface: 200.327

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03727793
PUBCHEM-ZINC06437312