MMsINC Database Search


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MMsINC code: MMs01778327

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4606 kcal/mol

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

Topological Properties
Globularity: 0.0798563	Sterimol/B1: 2.50808	Sterimol/B2: 3.22176	Sterimol/B3: 3.52439
Sterimol/B4: 7.15805	Sterimol/L: 14.5826

Surface and Volume Properties
Accessible surface: 470.933	Positive charged surface: 286.874	Negative charged surface: 184.058	Volume: 234.75
Hydrophobic surface: 197.826	Hydrophilic surface: 273.107

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

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Ions/Tautomers related molecules: no related molecules available.