MMsINC Database Search


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MMsINC code: MMs02251372

Type: Neutral
Formula: C₁₅H₂₁O₅PS

SMILES:

S=P(OC(C(OCC=C)=O)c1ccccc1)(OCC)OCC

InChI:

InChI=1/C15H21O5PS/c1-4-12-17-15(16)14(13-10-8-7-9-11-13)20-21(22,18-5-2)19-6-3/h4,7-11,14H,1,5-6,12H2,2-3H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3907 kcal/mol

Physical Properties
Molecular Weight: 344.368 g/mol	logS: -4.44594	SlogP: 3.8665	Reactive groups: 0

Topological Properties
Globularity: 0.111715	Sterimol/B1: 1.969	Sterimol/B2: 3.53979	Sterimol/B3: 4.46374
Sterimol/B4: 10.0027	Sterimol/L: 16.1796

Surface and Volume Properties
Accessible surface: 635.631	Positive charged surface: 385.485	Negative charged surface: 250.146	Volume: 321.25
Hydrophobic surface: 444.86	Hydrophilic surface: 190.771

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.