MMsINC Database Search


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MMsINC code: MMs02377987

Type: Neutral
Formula: C₈H₁₆N₂O₃

SMILES:

OC(=O)C(NC(=O)C)CNC(C)C

InChI:

InChI=1/C8H16N2O3/c1-5(2)9-4-7(8(12)13)10-6(3)11/h5,7,9H,4H2,1-3H3,(H,10,11)(H,12,13)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.9462 kcal/mol

Physical Properties
Molecular Weight: 188.227 g/mol	logS: -0.18767	SlogP: -0.4263	Reactive groups: 0

Topological Properties
Globularity: 0.143643	Sterimol/B1: 2.16031	Sterimol/B2: 4.23648	Sterimol/B3: 4.89932
Sterimol/B4: 5.68591	Sterimol/L: 11.6304

Surface and Volume Properties
Accessible surface: 416.991	Positive charged surface: 275.75	Negative charged surface: 141.241	Volume: 186.375
Hydrophobic surface: 237.738	Hydrophilic surface: 179.253

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.