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MMsINC code: MMs02946102

Type: Neutral
Formula: C₁₃H₁₃NO₅

SMILES:

O(C(=O)C(NC(=O)\C=C\C(O)=O)c1ccccc1)C

InChI:

InChI=1/C13H13NO5/c1-19-13(18)12(9-5-3-2-4-6-9)14-10(15)7-8-11(16)17/h2-8,12H,1H3,(H,14,15)(H,16,17)/b8-7+/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3236 kcal/mol

Physical Properties
Molecular Weight: 263.249 g/mol	logS: -2.44084	SlogP: 0.7532	Reactive groups: 0

Topological Properties
Globularity: 0.0927921	Sterimol/B1: 2.15115	Sterimol/B2: 2.983	Sterimol/B3: 4.23648
Sterimol/B4: 8.14634	Sterimol/L: 14.9316

Surface and Volume Properties
Accessible surface: 504.615	Positive charged surface: 293.121	Negative charged surface: 211.494	Volume: 240.25
Hydrophobic surface: 334.887	Hydrophilic surface: 169.728

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02946103
PUBCHEM-ZINC02865104