MMsINC Database Search


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MMsINC code: MMs03404395

Type: Neutral
Formula: C₆H₁₄N₂O₃

SMILES:

OC(=O)C(N)(CCCN)CO

InChI:

InChI=1/C6H14N2O3/c7-3-1-2-6(8,4-9)5(10)11/h9H,1-4,7-8H2,(H,10,11)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.0437 kcal/mol

Physical Properties
Molecular Weight: 162.189 g/mol	logS: 0.8299	SlogP: -1.5003	Reactive groups: 0

Topological Properties
Globularity: 0.18401	Sterimol/B1: 3.0739	Sterimol/B2: 3.30529	Sterimol/B3: 3.93176
Sterimol/B4: 4.39291	Sterimol/L: 11.4381

Surface and Volume Properties
Accessible surface: 358.247	Positive charged surface: 278.865	Negative charged surface: 79.3813	Volume: 153.75
Hydrophobic surface: 119.544	Hydrophilic surface: 238.703

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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.