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MMsINC code: MMs03877041

Type: Neutral
Formula: C₁₃H₁₃NO₅

SMILES:

O(C(=O)C)c1cc(ccc1)\C=C(/NC(=O)C)\C(O)=O

InChI:

InChI=1/C13H13NO5/c1-8(15)14-12(13(17)18)7-10-4-3-5-11(6-10)19-9(2)16/h3-7H,1-2H3,(H,14,15)(H,17,18)/b12-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1552 kcal/mol

Physical Properties
Molecular Weight: 263.249 g/mol	logS: -2.4591	SlogP: 1.1735	Reactive groups: 0

Topological Properties
Globularity: 0.0690729	Sterimol/B1: 2.91366	Sterimol/B2: 3.504	Sterimol/B3: 4.52315
Sterimol/B4: 6.20669	Sterimol/L: 14.789

Surface and Volume Properties
Accessible surface: 491.9	Positive charged surface: 279.321	Negative charged surface: 212.579	Volume: 235.375
Hydrophobic surface: 334.443	Hydrophilic surface: 157.457

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03877042
PUBCHEM-ZINC06856825