MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02979822

Type: Neutral
Formula: C₁₂H₁₆N₂O₄

SMILES:

Oc1ccc(cc1)CC(NC(=O)C(N)C)C(O)=O

InChI:

InChI=1/C12H16N2O4/c1-7(13)11(16)14-10(12(17)18)6-8-2-4-9(15)5-3-8/h2-5,7,10,15H,6,13H2,1H3,(H,14,16)(H,17,18)/t7-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6744 kcal/mol

Physical Properties
Molecular Weight: 252.27 g/mol	logS: -1.24494	SlogP: -0.14873	Reactive groups: 0

Topological Properties
Globularity: 0.13861	Sterimol/B1: 2.40629	Sterimol/B2: 3.3914	Sterimol/B3: 3.43027
Sterimol/B4: 8.75721	Sterimol/L: 12.4588

Surface and Volume Properties
Accessible surface: 464.967	Positive charged surface: 291.195	Negative charged surface: 173.772	Volume: 235
Hydrophobic surface: 222.643	Hydrophilic surface: 242.324

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.