MMsINC Database Search


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MMsINC code: MMs02382533

Type: Neutral
Formula: C₆H₁₄N₂O₄

SMILES:

OC1C(N)C(O)C(O)C(O)C1N

InChI:

InChI=1/C6H14N2O4/c7-1-3(9)2(8)5(11)6(12)4(1)10/h1-6,9-12H,7-8H2/t1-,2+,3-,4+,5-,6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0795 kcal/mol

Physical Properties
Molecular Weight: 178.188 g/mol	logS: 1.68806	SlogP: -3.9018	Reactive groups: 0

Topological Properties
Globularity: 0.145656	Sterimol/B1: 2.57343	Sterimol/B2: 3.24254	Sterimol/B3: 3.29608
Sterimol/B4: 5.92025	Sterimol/L: 9.49665

Surface and Volume Properties
Accessible surface: 341.504	Positive charged surface: 254.966	Negative charged surface: 86.5384	Volume: 155.375
Hydrophobic surface: 81.162	Hydrophilic surface: 260.342

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs02382534
NCID-ZINC04095730