MMsINC Database Search


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MMsINC code: MMs01989862

Type: Neutral
Formula: C₁₃H₂₄N₂O₃

SMILES:

OC(=O)CCCC(=O)N1CCN(CC1)C(CC)C

InChI:

InChI=1/C13H24N2O3/c1-3-11(2)14-7-9-15(10-8-14)12(16)5-4-6-13(17)18/h11H,3-10H2,1-2H3,(H,17,18)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3325 kcal/mol

Physical Properties
Molecular Weight: 256.346 g/mol	logS: -0.52149	SlogP: 1.184	Reactive groups: 0

Topological Properties
Globularity: 0.0860684	Sterimol/B1: 2.09929	Sterimol/B2: 2.55503	Sterimol/B3: 5.22318
Sterimol/B4: 5.49905	Sterimol/L: 16.4692

Surface and Volume Properties
Accessible surface: 508.684	Positive charged surface: 382.335	Negative charged surface: 126.349	Volume: 262.625
Hydrophobic surface: 339.146	Hydrophilic surface: 169.538

Pharmacophoric Properties
Hydrogen bond donors: 2	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.