MMsINC Database Search


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MMsINC code: MMs00737470

Type: Neutral
Formula: C₁₅H₂₃O₅PS

SMILES:

S(P(Oc1ccccc1C(OCC)=O)(OCC)=O)CC(C)C

InChI:

InChI=1/C15H23O5PS/c1-5-18-15(16)13-9-7-8-10-14(13)20-21(17,19-6-2)22-11-12(3)4/h7-10,12H,5-6,11H2,1-4H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.9162 kcal/mol

Physical Properties
Molecular Weight: 346.384 g/mol	logS: -4.18416	SlogP: 3.7057	Reactive groups: 0

Topological Properties
Globularity: 0.368259	Sterimol/B1: 2.52958	Sterimol/B2: 5.07712	Sterimol/B3: 6.68327
Sterimol/B4: 8.74423	Sterimol/L: 14.0174

Surface and Volume Properties
Accessible surface: 609.908	Positive charged surface: 416.28	Negative charged surface: 193.628	Volume: 326.875
Hydrophobic surface: 471.577	Hydrophilic surface: 138.331

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.