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PUBCHEM-ZINC06068111

MMsINC code: MMs03521063

Type: Ionized
Formula: C₆H₁₆NO₄P

SMILES:

P(OCC[N+](C)(C)C)(OC)(=O)[O-]

InChI:

InChI=1/C6H16NO4P/c1-7(2,3)5-6-11-12(8,9)10-4/h5-6H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-12.437 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 197.171 g/mol	logS: 0.64021	SlogP: -1.2462	Reactive groups: 0

Topological Properties
Globularity: 0.140286	Sterimol/B1: 1.969	Sterimol/B2: 3.67801	Sterimol/B3: 4.22806
Sterimol/B4: 4.75461	Sterimol/L: 11.9495

Surface and Volume Properties
Accessible surface: 387.332	Positive charged surface: 319.325	Negative charged surface: 68.0073	Volume: 185.625
Hydrophobic surface: 260.429	Hydrophilic surface: 126.903

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

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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Parent related molecule:

MMs03521062
PUBCHEM-ZINC06068111