MMsINC Database Search


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

MMsINC code: MMs02853587

Type: Neutral
Formula: C₁₅H₂₁O₆P

SMILES:

P(OC)(OC)(O\C(=C/C(OC(CC)c1ccccc1)=O)\C)=O

InChI:

InChI=1/C15H21O6P/c1-5-14(13-9-7-6-8-10-13)20-15(16)11-12(2)21-22(17,18-3)19-4/h6-11,14H,5H2,1-4H3/b12-11-/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6236 kcal/mol

Physical Properties
Molecular Weight: 328.301 g/mol	logS: -3.02794	SlogP: 3.0275	Reactive groups: 0

Topological Properties
Globularity: 0.120659	Sterimol/B1: 2.54493	Sterimol/B2: 4.84572	Sterimol/B3: 5.24191
Sterimol/B4: 6.541	Sterimol/L: 16.5217

Surface and Volume Properties
Accessible surface: 588.534	Positive charged surface: 389.635	Negative charged surface: 198.899	Volume: 304.375
Hydrophobic surface: 509.24	Hydrophilic surface: 79.294

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.