MMsINC Database Search


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MMsINC code: MMs00009066

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+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.1663 kcal/mol

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

Topological Properties
Globularity: 0.0683684	Sterimol/B1: 2.57656	Sterimol/B2: 3.20106	Sterimol/B3: 3.4919
Sterimol/B4: 3.72948	Sterimol/L: 12.3969

Surface and Volume Properties
Accessible surface: 395.636	Positive charged surface: 266.453	Negative charged surface: 129.183	Volume: 174
Hydrophobic surface: 107.01	Hydrophilic surface: 288.626

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.