MMsINC Database Search


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

MMsINC code: MMs01778328

Type: Neutral
Formula: C₁₂H₁₆N₂O₄

SMILES:

OC(=O)C(N)Cc1cc(ccc1)CC(N)C(O)=O

InChI:

InChI=1/C12H16N2O4/c13-9(11(15)16)5-7-2-1-3-8(4-7)6-10(14)12(17)18/h1-4,9-10H,5-6,13-14H2,(H,15,16)(H,17,18)/t9-,10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0537 kcal/mol

Physical Properties
Molecular Weight: 252.27 g/mol	logS: -0.82934	SlogP: -0.40466	Reactive groups: 0

Topological Properties
Globularity: 0.0579114	Sterimol/B1: 2.44531	Sterimol/B2: 2.47203	Sterimol/B3: 3.46992
Sterimol/B4: 6.89432	Sterimol/L: 15.1275

Surface and Volume Properties
Accessible surface: 456.603	Positive charged surface: 264.444	Negative charged surface: 192.159	Volume: 236.375
Hydrophobic surface: 205.239	Hydrophilic surface: 251.364

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	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.