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MMsINC code: MMs02865381

Type: Neutral
Formula: C₁₃H₁₅NO₆

SMILES:

O(C)c1cc(C(O)=O)c(NC(=O)C(OC)=C)cc1OC

InChI:

InChI=1/C13H15NO6/c1-7(18-2)12(15)14-9-6-11(20-4)10(19-3)5-8(9)13(16)17/h5-6H,1H2,2-4H3,(H,14,15)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2667 kcal/mol

Physical Properties
Molecular Weight: 281.264 g/mol	logS: -2.23977	SlogP: 1.5006	Reactive groups: 1

Topological Properties
Globularity: 0.0250867	Sterimol/B1: 2.50023	Sterimol/B2: 2.95033	Sterimol/B3: 5.47802
Sterimol/B4: 6.54618	Sterimol/L: 15.5792

Surface and Volume Properties
Accessible surface: 504.526	Positive charged surface: 377.213	Negative charged surface: 127.313	Volume: 250.375
Hydrophobic surface: 331.136	Hydrophilic surface: 173.39

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

MMs02865382
PUBCHEM-ZINC02047430