MMsINC Database Search


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MMsINC code: MMs00009335

Type: Neutral
Formula: C₈H₁₆N₂O₃

SMILES:

OC(=O)C(NC(=O)C(N)C)CCC

InChI:

InChI=1/C8H16N2O3/c1-3-4-6(8(12)13)10-7(11)5(2)9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t5-,6+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4945 kcal/mol

Physical Properties
Molecular Weight: 188.227 g/mol	logS: -0.82172	SlogP: -0.2969	Reactive groups: 0

Topological Properties
Globularity: 0.0959292	Sterimol/B1: 2.48381	Sterimol/B2: 2.82369	Sterimol/B3: 3.02155
Sterimol/B4: 7.40804	Sterimol/L: 11.7093

Surface and Volume Properties
Accessible surface: 403.967	Positive charged surface: 276.395	Negative charged surface: 127.572	Volume: 185.875
Hydrophobic surface: 184.002	Hydrophilic surface: 219.965

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.