MMsINC Database Search


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MMsINC code: MMs02315032

Type: Ionized
Formula: C₁₂H₂₁NO₃P+

SMILES:

P(OCC)(OCC)(=O)Cc1ccc(cc1)C[NH3+]

InChI:

InChI=1/C12H20NO3P/c1-3-15-17(14,16-4-2)10-12-7-5-11(9-13)6-8-12/h5-8H,3-4,9-10,13H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.5438 kcal/mol

Physical Properties
Molecular Weight: 258.278 g/mol	logS: -1.67423	SlogP: 1.6572	Reactive groups: 0

Topological Properties
Globularity: 0.0794412	Sterimol/B1: 2.20676	Sterimol/B2: 3.68014	Sterimol/B3: 3.68056
Sterimol/B4: 7.07396	Sterimol/L: 16.1806

Surface and Volume Properties
Accessible surface: 517.805	Positive charged surface: 389.247	Negative charged surface: 128.558	Volume: 258.875
Hydrophobic surface: 362.735	Hydrophilic surface: 155.07

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:

MMs02315031
NCID-ZINC01681049