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MMsINC code: MMs02444221

Type: Neutral
Formula: C₆H₁₄N₂O₃

SMILES:

OC1C(O)C(N)CC(N)C1O

InChI:

InChI=1/C6H14N2O3/c7-2-1-3(8)5(10)6(11)4(2)9/h2-6,9-11H,1,7-8H2/t2-,3+,4-,5+,6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.475 kcal/mol

Physical Properties
Molecular Weight: 162.189 g/mol	logS: 1.28375	SlogP: -2.8726	Reactive groups: 0

Topological Properties
Globularity: 0.4235	Sterimol/B1: 2.52538	Sterimol/B2: 3.13895	Sterimol/B3: 3.86938
Sterimol/B4: 5.37057	Sterimol/L: 8.99876

Surface and Volume Properties
Accessible surface: 330.208	Positive charged surface: 268.233	Negative charged surface: 61.9754	Volume: 149.25
Hydrophobic surface: 105.642	Hydrophilic surface: 224.566

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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

MMs02444222
NCID-ZINC05125109