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MMsINC code: MMs03876866

Type: Neutral
Formula: C₁₃H₁₅NO₅

SMILES:

O(C)c1cc(ccc1OC)\C=C(/NC(=O)C)\C(O)=O

InChI:

InChI=1/C13H15NO5/c1-8(15)14-10(13(16)17)6-9-4-5-11(18-2)12(7-9)19-3/h4-7H,1-3H3,(H,14,15)(H,16,17)/b10-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2253 kcal/mol

Physical Properties
Molecular Weight: 265.265 g/mol	logS: -2.20634	SlogP: 1.2654	Reactive groups: 0

Topological Properties
Globularity: 0.0517669	Sterimol/B1: 2.92572	Sterimol/B2: 3.86625	Sterimol/B3: 3.98523
Sterimol/B4: 5.98255	Sterimol/L: 15.6848

Surface and Volume Properties
Accessible surface: 479.8	Positive charged surface: 341.547	Negative charged surface: 138.253	Volume: 243.625
Hydrophobic surface: 358.599	Hydrophilic surface: 121.201

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

MMs03876867
PUBCHEM-ZINC06856712