MMsINC Database Search


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MMsINC code: MMs02456973

Type: Ionized
Formula: C₇H₁₈N₂O₃+2

SMILES:

O1C(C[NH3+])C(O)C([NH3+])CC1OC

InChI:

InChI=1/C7H16N2O3/c1-11-6-2-4(9)7(10)5(3-8)12-6/h4-7,10H,2-3,8-9H2,1H3/p+2/t4-,5-,6+,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.0249 kcal/mol

Physical Properties
Molecular Weight: 178.232 g/mol	logS: 0.76144	SlogP: -3.0389	Reactive groups: 0

Topological Properties
Globularity: 0.174457	Sterimol/B1: 2.24476	Sterimol/B2: 2.52742	Sterimol/B3: 3.51665
Sterimol/B4: 6.87927	Sterimol/L: 10.0749

Surface and Volume Properties
Accessible surface: 375.859	Positive charged surface: 347.752	Negative charged surface: 28.1066	Volume: 176
Hydrophobic surface: 203.818	Hydrophilic surface: 172.041

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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

search links for this molecule:

Parent related molecule:

MMs02456972
NCID-ZINC05374442