MMsINC Database Search


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MMsINC code: MMs00450790

Type: Neutral
Formula: C₈H₁₆N₂O₃

SMILES:

OC(=O)C(NC(=O)CN)CCCC

InChI:

InChI=1/C8H16N2O3/c1-2-3-4-6(8(12)13)10-7(11)5-9/h6H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.7434 kcal/mol

Physical Properties
Molecular Weight: 188.227 g/mol	logS: -1.00973	SlogP: -0.2953	Reactive groups: 0

Topological Properties
Globularity: 0.0749236	Sterimol/B1: 2.32345	Sterimol/B2: 2.87626	Sterimol/B3: 3.05134
Sterimol/B4: 7.42948	Sterimol/L: 12.5423

Surface and Volume Properties
Accessible surface: 416.383	Positive charged surface: 301.271	Negative charged surface: 115.112	Volume: 185.875
Hydrophobic surface: 203.184	Hydrophilic surface: 213.199

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.