MMsINC Database Search


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

MMsINC code: MMs03405554

Type: Neutral
Formula: C₁₄H₂₁O₅P

SMILES:

P(OCC)(OCC)(=O)C(C(OCC)=O)c1ccccc1

InChI:

InChI=1/C14H21O5P/c1-4-17-14(15)13(12-10-8-7-9-11-12)20(16,18-5-2)19-6-3/h7-11,13H,4-6H2,1-3H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.3941 kcal/mol

Physical Properties
Molecular Weight: 300.291 g/mol	logS: -2.76908	SlogP: 2.5822	Reactive groups: 0

Topological Properties
Globularity: 0.195522	Sterimol/B1: 2.50783	Sterimol/B2: 2.57298	Sterimol/B3: 5.12307
Sterimol/B4: 10.8163	Sterimol/L: 13.7792

Surface and Volume Properties
Accessible surface: 561.638	Positive charged surface: 370.464	Negative charged surface: 191.174	Volume: 285.25
Hydrophobic surface: 443.51	Hydrophilic surface: 118.128

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.