MMsINC Database Search


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MMsINC code: MMs03468559

Type: Ionized
Formula: C₁₂H₂₆NO₅+

SMILES:

O1C(CO)C(O)C([NH3+])C(O)C1OCCCCCC

InChI:

InChI=1/C12H25NO5/c1-2-3-4-5-6-17-12-11(16)9(13)10(15)8(7-14)18-12/h8-12,14-16H,2-7,13H2,1H3/p+1/t8-,9+,10+,11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.077 kcal/mol

Physical Properties
Molecular Weight: 264.342 g/mol	logS: -1.03938	SlogP: -1.3672	Reactive groups: 0

Topological Properties
Globularity: 0.0406542	Sterimol/B1: 2.95321	Sterimol/B2: 3.36367	Sterimol/B3: 4.34153
Sterimol/B4: 5.56047	Sterimol/L: 16.6507

Surface and Volume Properties
Accessible surface: 533.617	Positive charged surface: 435.043	Negative charged surface: 98.5739	Volume: 262.125
Hydrophobic surface: 338.912	Hydrophilic surface: 194.705

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
Chiral centers: 5

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:

MMs03468558
PUBCHEM-ZINC05973055