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MMsINC code: MMs01864415

Type: Neutral
Formula: C₁₂H₁₅NO₄

SMILES:

O(CC)c1ccccc1C(=O)NCCC(O)=O

InChI:

InChI=1/C12H15NO4/c1-2-17-10-6-4-3-5-9(10)12(16)13-8-7-11(14)15/h3-6H,2,7-8H2,1H3,(H,13,16)(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5276 kcal/mol

Physical Properties
Molecular Weight: 237.255 g/mol	logS: -1.78636	SlogP: 1.2898	Reactive groups: 0

Topological Properties
Globularity: 0.0159486	Sterimol/B1: 1.969	Sterimol/B2: 2.37744	Sterimol/B3: 2.37961
Sterimol/B4: 8.52877	Sterimol/L: 14.8242

Surface and Volume Properties
Accessible surface: 477.728	Positive charged surface: 312.696	Negative charged surface: 165.032	Volume: 225
Hydrophobic surface: 317.105	Hydrophilic surface: 160.623

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

MMs01864416
IBS-ZINC02438361