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MMsINC code: MMs02710317

Type: Neutral
Formula: C₁₁H₁₃NO₅

SMILES:

O(CC)c1cc(ccc1OCC(=O)N)C(O)=O

InChI:

InChI=1/C11H13NO5/c1-2-16-9-5-7(11(14)15)3-4-8(9)17-6-10(12)13/h3-5H,2,6H2,1H3,(H2,12,13)(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8274 kcal/mol

Physical Properties
Molecular Weight: 239.227 g/mol	logS: -2.06081	SlogP: 0.6476	Reactive groups: 0

Topological Properties
Globularity: 0.0183424	Sterimol/B1: 1.99854	Sterimol/B2: 2.37669	Sterimol/B3: 2.37749
Sterimol/B4: 9.45469	Sterimol/L: 13.4099

Surface and Volume Properties
Accessible surface: 467.279	Positive charged surface: 305.109	Negative charged surface: 162.17	Volume: 214.375
Hydrophobic surface: 222.124	Hydrophilic surface: 245.155

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

MMs02710318
PUBCHEM-ZINC00583297