MMsINC Database Search


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MMsINC code: MMs03129536

Type: Neutral
Formula: C₁₇H₁₉O₅PS

SMILES:

S=P1(Oc2c(OCCOCCOc3c(O1)cccc3)cccc2)C

InChI:

InChI=1/C17H19O5PS/c1-23(24)21-16-8-4-2-6-14(16)19-12-10-18-11-13-20-15-7-3-5-9-17(15)22-23/h2-9H,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.192 kcal/mol

Physical Properties
Molecular Weight: 366.374 g/mol	logS: -4.66106	SlogP: 3.8715	Reactive groups: 0

Topological Properties
Globularity: 0.0592793	Sterimol/B1: 2.13985	Sterimol/B2: 3.22236	Sterimol/B3: 3.29159
Sterimol/B4: 9.0854	Sterimol/L: 14.5276

Surface and Volume Properties
Accessible surface: 528.585	Positive charged surface: 332.667	Negative charged surface: 195.919	Volume: 326.5
Hydrophobic surface: 452.232	Hydrophilic surface: 76.353

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.