MMsINC Database Search


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MMsINC code: MMs00448457

Type: Neutral
Formula: C₈H₂₀NO₂P

SMILES:

P(OCC)(OCC)N(CC)CC

InChI:

InChI=1/C8H20NO2P/c1-5-9(6-2)12(10-7-3)11-8-4/h5-8H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.57717 kcal/mol

Physical Properties
Molecular Weight: 193.227 g/mol	logS: -0.84257	SlogP: 2.6281	Reactive groups: 1

Topological Properties
Globularity: 0.360055	Sterimol/B1: 2.26602	Sterimol/B2: 2.52651	Sterimol/B3: 6.25066
Sterimol/B4: 8.08415	Sterimol/L: 10.7065

Surface and Volume Properties
Accessible surface: 443.325	Positive charged surface: 350.312	Negative charged surface: 93.0129	Volume: 206.875
Hydrophobic surface: 339.664	Hydrophilic surface: 103.661

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.