MMsINC Database Search


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MMsINC code: MMs03415048

Type: Ionized
Formula: C₁₇H₃₁NO₃P+

SMILES:

P(OCC)(OCC)(=O)C(CC[NH+](CC)CC)c1ccccc1

InChI:

InChI=1/C17H30NO3P/c1-5-18(6-2)15-14-17(16-12-10-9-11-13-16)22(19,20-7-3)21-8-4/h9-13,17H,5-8,14-15H2,1-4H3/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.8409 kcal/mol

Physical Properties
Molecular Weight: 328.413 g/mol	logS: -2.76339	SlogP: 2.3339	Reactive groups: 0

Topological Properties
Globularity: 0.284947	Sterimol/B1: 3.58975	Sterimol/B2: 6.04888	Sterimol/B3: 6.10005
Sterimol/B4: 6.42799	Sterimol/L: 13.8395

Surface and Volume Properties
Accessible surface: 626.829	Positive charged surface: 452.562	Negative charged surface: 174.267	Volume: 348.875
Hydrophobic surface: 502.429	Hydrophilic surface: 124.4

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

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:

MMs03415047
PUBCHEM-ZINC05848177