MMsINC Database Search


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MMsINC code: MMs00266507

Type: Neutral
Formula: C₁₃H₁₈N₂O₃

SMILES:

OCCNC(=O)CCC(=O)Nc1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.189 kcal/mol

Physical Properties
Molecular Weight: 250.298 g/mol	logS: -1.79476	SlogP: 0.82222	Reactive groups: 0

Topological Properties
Globularity: 0.0239221	Sterimol/B1: 2.53898	Sterimol/B2: 2.65942	Sterimol/B3: 3.63303
Sterimol/B4: 5.34777	Sterimol/L: 17.8896

Surface and Volume Properties
Accessible surface: 519.6	Positive charged surface: 368.06	Negative charged surface: 151.541	Volume: 247.375
Hydrophobic surface: 378.944	Hydrophilic surface: 140.656

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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: no related molecules available.