MMsINC Database Search


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MMsINC code: MMs03357403

Type: Neutral
Formula: C₁₈H₃₁O₄PS

SMILES:

S(P(OCC)(OCC)=O)c1cc(C(C)(C)C)c(O)c(c1)C(C)(C)C

InChI:

InChI=1/C18H31O4PS/c1-9-21-23(20,22-10-2)24-13-11-14(17(3,4)5)16(19)15(12-13)18(6,7)8/h11-12,19H,9-10H2,1-8H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6172 kcal/mol

Physical Properties
Molecular Weight: 374.482 g/mol	logS: -6.24377	SlogP: 5.1902	Reactive groups: 0

Topological Properties
Globularity: 0.15642	Sterimol/B1: 2.54699	Sterimol/B2: 3.25951	Sterimol/B3: 5.31361
Sterimol/B4: 8.97509	Sterimol/L: 12.6146

Surface and Volume Properties
Accessible surface: 598.981	Positive charged surface: 373.849	Negative charged surface: 225.133	Volume: 371.625
Hydrophobic surface: 373.934	Hydrophilic surface: 225.047

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.