MMsINC Database Search


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MMsINC code: MMs01279088

Type: Neutral
Formula: C₁₃H₁₈N₂O₃

SMILES:

OC(=O)CC(NCCC(=O)N)c1ccc(cc1)C

InChI:

InChI=1/C13H18N2O3/c1-9-2-4-10(5-3-9)11(8-13(17)18)15-7-6-12(14)16/h2-5,11,15H,6-8H2,1H3,(H2,14,16)(H,17,18)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.2298 kcal/mol

Physical Properties
Molecular Weight: 250.298 g/mol	logS: -1.63754	SlogP: 1.07132	Reactive groups: 0

Topological Properties
Globularity: 0.0839455	Sterimol/B1: 2.43081	Sterimol/B2: 3.3176	Sterimol/B3: 3.37019
Sterimol/B4: 7.80887	Sterimol/L: 15.382

Surface and Volume Properties
Accessible surface: 500.817	Positive charged surface: 330.873	Negative charged surface: 169.943	Volume: 244.625
Hydrophobic surface: 297.261	Hydrophilic surface: 203.556

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.