MMsINC Database Search


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MMsINC code: MMs03421811

Type: Neutral
Formula: C₁₂H₁₇O₅PS

SMILES:

S([PH](Oc1ccccc1C(OC(C)C)=O)=O)OCC

InChI:

InChI=1/C12H17O5PS/c1-4-15-19-18(14)17-11-8-6-5-7-10(11)12(13)16-9(2)3/h5-9,18H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7397 kcal/mol

Physical Properties
Molecular Weight: 304.303 g/mol	logS: -4.39195	SlogP: 2.6348	Reactive groups: 1

Topological Properties
Globularity: 0.0623762	Sterimol/B1: 2.94528	Sterimol/B2: 3.90152	Sterimol/B3: 4.26217
Sterimol/B4: 7.92774	Sterimol/L: 15.3078

Surface and Volume Properties
Accessible surface: 561.152	Positive charged surface: 323.762	Negative charged surface: 237.39	Volume: 272
Hydrophobic surface: 399.342	Hydrophilic surface: 161.81

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

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Ions/Tautomers related molecules: no related molecules available.