MMsINC Database Search


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MMsINC code: MMs03007486

Type: Neutral
Formula: C₈H₁₆N₂O₃

SMILES:

OC(=O)C(NC(=O)C)CCCCN

InChI:

InChI=1/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.2875 kcal/mol

Physical Properties
Molecular Weight: 188.227 g/mol	logS: -0.06298	SlogP: -0.2953	Reactive groups: 0

Topological Properties
Globularity: 0.0744199	Sterimol/B1: 2.17571	Sterimol/B2: 2.60033	Sterimol/B3: 3.36422
Sterimol/B4: 7.64471	Sterimol/L: 12.2625

Surface and Volume Properties
Accessible surface: 416.355	Positive charged surface: 298.004	Negative charged surface: 118.351	Volume: 187.375
Hydrophobic surface: 218.452	Hydrophilic surface: 197.903

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.