MMsINC Database Search


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MMsINC code: MMs00010653

Type: Neutral
Formula: C₇H₁₄N₂O₄

SMILES:

OC(=O)C(N)CCCC(N)C(O)=O

InChI:

InChI=1/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9977 kcal/mol

Physical Properties
Molecular Weight: 190.199 g/mol	logS: 0.42975	SlogP: -1.0195	Reactive groups: 0

Topological Properties
Globularity: 0.12974	Sterimol/B1: 2.77438	Sterimol/B2: 3.19261	Sterimol/B3: 3.35556
Sterimol/B4: 3.35652	Sterimol/L: 12.3952

Surface and Volume Properties
Accessible surface: 392.975	Positive charged surface: 258.869	Negative charged surface: 134.107	Volume: 172
Hydrophobic surface: 103.558	Hydrophilic surface: 289.417

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	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.