MMsINC Database Search


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MMsINC code: MMs01363575

Type: Neutral
Formula: C₁₇H₂₁O₄PS

SMILES:

S=P(OCCOc1ccccc1)(OCCOc1ccccc1)C

InChI:

InChI=1/C17H21O4PS/c1-22(23,20-14-12-18-16-8-4-2-5-9-16)21-15-13-19-17-10-6-3-7-11-17/h2-11H,12-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2397 kcal/mol

Physical Properties
Molecular Weight: 352.391 g/mol	logS: -4.5541	SlogP: 4.1169	Reactive groups: 0

Topological Properties
Globularity: 0.0730531	Sterimol/B1: 2.13479	Sterimol/B2: 2.76664	Sterimol/B3: 5.28583
Sterimol/B4: 9.38799	Sterimol/L: 16.2964

Surface and Volume Properties
Accessible surface: 656.607	Positive charged surface: 386.934	Negative charged surface: 269.673	Volume: 333.125
Hydrophobic surface: 559.428	Hydrophilic surface: 97.179

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

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Ions/Tautomers related molecules: no related molecules available.