MMsINC Database Search


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MMsINC code: MMs00528666

Type: Neutral
Formula: C₉H₁₈N₂O₄

SMILES:

OC(=O)C(N)CCCCCC(N)C(O)=O

InChI:

InChI=1/C9H18N2O4/c10-6(8(12)13)4-2-1-3-5-7(11)9(14)15/h6-7H,1-5,10-11H2,(H,12,13)(H,14,15)/t6-,7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8581 kcal/mol

Physical Properties
Molecular Weight: 218.253 g/mol	logS: -0.28724	SlogP: -0.2393	Reactive groups: 0

Topological Properties
Globularity: 0.0453755	Sterimol/B1: 2.56022	Sterimol/B2: 3.03405	Sterimol/B3: 3.19284
Sterimol/B4: 4.065	Sterimol/L: 14.8976

Surface and Volume Properties
Accessible surface: 452.643	Positive charged surface: 310.984	Negative charged surface: 141.659	Volume: 210.25
Hydrophobic surface: 163.971	Hydrophilic surface: 288.672

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.