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MMsINC code: MMs03839260

Type: Neutral
Formula: C₁₁H₁₃NO₄

SMILES:

O(C)c1ccc(cc1)/C(=N/OCC(O)=O)/C

InChI:

InChI=1/C11H13NO4/c1-8(12-16-7-11(13)14)9-3-5-10(15-2)6-4-9/h3-6H,7H2,1-2H3,(H,13,14)/b12-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7015 kcal/mol

Physical Properties
Molecular Weight: 223.228 g/mol	logS: -1.97092	SlogP: 1.5204	Reactive groups: 0

Topological Properties
Globularity: 0.0560087	Sterimol/B1: 1.969	Sterimol/B2: 2.39308	Sterimol/B3: 3.21549
Sterimol/B4: 8.66928	Sterimol/L: 12.5921

Surface and Volume Properties
Accessible surface: 448.195	Positive charged surface: 308.73	Negative charged surface: 139.465	Volume: 209.25
Hydrophobic surface: 321.982	Hydrophilic surface: 126.213

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs03839261
PUBCHEM-ZINC06691709