MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

NCID-ZINC01723483

MMsINC code: MMs02347749

Type: Ionized
Formula: C₈H₂₁NO₃P+

SMILES:

P(OCC)(OCC)(=O)CC[NH+](C)C

InChI:

InChI=1/C8H20NO3P/c1-5-11-13(10,12-6-2)8-7-9(3)4/h5-8H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-11.1277 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 210.234 g/mol	logS: -0.1393	SlogP: -0.6732	Reactive groups: 0

Topological Properties
Globularity: 0.0850683	Sterimol/B1: 2.09074	Sterimol/B2: 2.61669	Sterimol/B3: 4.29069
Sterimol/B4: 8.83618	Sterimol/L: 12.3021

Surface and Volume Properties
Accessible surface: 470.606	Positive charged surface: 393.203	Negative charged surface: 77.4032	Volume: 217.125
Hydrophobic surface: 336.517	Hydrophilic surface: 134.089

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	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

search links for this molecule:

Parent related molecule:

MMs02347748
NCID-ZINC01723483