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MMsINC code: MMs01682485

Type: Neutral
Formula: C₁₃H₁₅NO₄

SMILES:

OC(=O)CC\C(=N\c1ccccc1CC)\C(O)=O

InChI:

InChI=1/C13H15NO4/c1-2-9-5-3-4-6-10(9)14-11(13(17)18)7-8-12(15)16/h3-6H,2,7-8H2,1H3,(H,15,16)(H,17,18)/b14-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8387 kcal/mol

Physical Properties
Molecular Weight: 249.266 g/mol	logS: -2.27173	SlogP: 2.27087	Reactive groups: 0

Topological Properties
Globularity: 0.115714	Sterimol/B1: 2.2684	Sterimol/B2: 2.65484	Sterimol/B3: 3.9896
Sterimol/B4: 6.59641	Sterimol/L: 14.1294

Surface and Volume Properties
Accessible surface: 459.559	Positive charged surface: 284.477	Negative charged surface: 175.082	Volume: 235.5
Hydrophobic surface: 266.908	Hydrophilic surface: 192.651

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs01682486
ENAMINE-ZINC06598112