MMsINC Database Search


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

MMsINC code: MMs01753021

Type: Neutral
Formula: C₁₈H₁₉O₃P

SMILES:

P(OCC)(=O)(C(O)(C)c1ccccc1)C#Cc1ccccc1

InChI:

InChI=1/C18H19O3P/c1-3-21-22(20,15-14-16-10-6-4-7-11-16)18(2,19)17-12-8-5-9-13-17/h4-13,19H,3H2,1-2H3/t18-,22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5109 kcal/mol

Physical Properties
Molecular Weight: 314.321 g/mol	logS: -4.38466	SlogP: 3.41671	Reactive groups: 0

Topological Properties
Globularity: 0.228613	Sterimol/B1: 2.37415	Sterimol/B2: 3.20887	Sterimol/B3: 6.21844
Sterimol/B4: 7.87605	Sterimol/L: 14.5764

Surface and Volume Properties
Accessible surface: 572.628	Positive charged surface: 312.884	Negative charged surface: 259.745	Volume: 312.875
Hydrophobic surface: 465.792	Hydrophilic surface: 106.836

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.