MMsINC Database Search


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

MMsINC code: MMs00274963

Type: Neutral
Formula: C₁₄H₁₆O₈P₂

SMILES:

P(O)(O)(=O)c1ccccc1OCCOc1ccccc1P(O)(O)=O

InChI:

InChI=1/C14H16O8P2/c15-23(16,17)13-7-3-1-5-11(13)21-9-10-22-12-6-2-4-8-14(12)24(18,19)20/h1-8H,9-10H2,(H2,15,16,17)(H2,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-27.7603 kcal/mol

Physical Properties
Molecular Weight: 374.222 g/mol	logS: -1.99998	SlogP: -1.39	Reactive groups: 0

Topological Properties
Globularity: 0.114597	Sterimol/B1: 2.90894	Sterimol/B2: 3.68835	Sterimol/B3: 5.91153
Sterimol/B4: 6.52346	Sterimol/L: 15.8445

Surface and Volume Properties
Accessible surface: 564.918	Positive charged surface: 292.963	Negative charged surface: 271.955	Volume: 303.875
Hydrophobic surface: 354.278	Hydrophilic surface: 210.64

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
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:

Ions/Tautomers related molecules: no related molecules available.