MMsINC Database Search


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MMsINC code: MMs02994074

Type: Neutral
Formula: C₁₃H₁₉O₅PS

SMILES:

S(P(Oc1ccc(cc1)C(OC)=O)(OC)=O)CC(C)C

InChI:

InChI=1/C13H19O5PS/c1-10(2)9-20-19(15,17-4)18-12-7-5-11(6-8-12)13(14)16-3/h5-8,10H,9H2,1-4H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1026 kcal/mol

Physical Properties
Molecular Weight: 318.33 g/mol	logS: -3.52974	SlogP: 2.9255	Reactive groups: 0

Topological Properties
Globularity: 0.0530066	Sterimol/B1: 2.25213	Sterimol/B2: 3.23903	Sterimol/B3: 4.80249
Sterimol/B4: 6.21637	Sterimol/L: 15.7655

Surface and Volume Properties
Accessible surface: 547.035	Positive charged surface: 357.942	Negative charged surface: 189.092	Volume: 287.875
Hydrophobic surface: 396.158	Hydrophilic surface: 150.877

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.