MMsINC Database Search


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MMsINC code: MMs03294697

Type: Neutral
Formula: C₁₁H₁₅NO₄

SMILES:

O(CC(O)C)c1cc(O)c(cc1)/C(=N\O)/C

InChI:

InChI=1/C11H15NO4/c1-7(13)6-16-9-3-4-10(8(2)12-15)11(14)5-9/h3-5,7,13-15H,6H2,1-2H3/b12-8+/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9065 kcal/mol

Physical Properties
Molecular Weight: 225.244 g/mol	logS: -1.32547	SlogP: 1.35	Reactive groups: 0

Topological Properties
Globularity: 0.0349805	Sterimol/B1: 2.46844	Sterimol/B2: 3.59321	Sterimol/B3: 4.14399
Sterimol/B4: 4.29419	Sterimol/L: 14.6733

Surface and Volume Properties
Accessible surface: 453.63	Positive charged surface: 307.632	Negative charged surface: 145.998	Volume: 214
Hydrophobic surface: 269.301	Hydrophilic surface: 184.329

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.