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MMsINC code: MMs03686735

Type: Neutral
Formula: C₁₀H₁₁NO₄

SMILES:

O(CC(O)=O)c1ccccc1/C(=N/O)/C

InChI:

InChI=1/C10H11NO4/c1-7(11-14)8-4-2-3-5-9(8)15-6-10(12)13/h2-5,14H,6H2,1H3,(H,12,13)/b11-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2237 kcal/mol

Physical Properties
Molecular Weight: 209.201 g/mol	logS: -1.55859	SlogP: 1.3482	Reactive groups: 0

Topological Properties
Globularity: 0.148585	Sterimol/B1: 2.41172	Sterimol/B2: 2.42106	Sterimol/B3: 5.17038
Sterimol/B4: 7.61725	Sterimol/L: 11.6473

Surface and Volume Properties
Accessible surface: 414.243	Positive charged surface: 249.863	Negative charged surface: 164.379	Volume: 191.75
Hydrophobic surface: 241.64	Hydrophilic surface: 172.603

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

MMs03686736
PUBCHEM-ZINC06361151