MMsINC Database Search


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MMsINC code: MMs03238925

Type: Neutral
Formula: C₁₃H₂₀O₂P+

SMILES:

[P+](CC)(CC)(CC)c1cc(ccc1)C(O)=O

InChI:

InChI=1/C13H19O2P/c1-4-16(5-2,6-3)12-9-7-8-11(10-12)13(14)15/h7-10H,4-6H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.853 kcal/mol

Physical Properties
Molecular Weight: 239.275 g/mol	logS: -1.89625	SlogP: 3.0874	Reactive groups: 0

Topological Properties
Globularity: 0.215536	Sterimol/B1: 2.83884	Sterimol/B2: 4.58874	Sterimol/B3: 4.80264
Sterimol/B4: 5.04889	Sterimol/L: 13.2017

Surface and Volume Properties
Accessible surface: 458.376	Positive charged surface: 289.086	Negative charged surface: 169.29	Volume: 250.375
Hydrophobic surface: 300.534	Hydrophilic surface: 157.842

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules

MMs03238926
PUBCHEM-ZINC05317998