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ASINEX-ZINC04013748

 MMsINC code: MMs00296297
Type: Neutral
Formula: C8H19O3PS
SMILES:   SP(OCCCC)(OCCCC)=O
InChI:   InChI=1/C8H19O3PS/c1-3-5-7-10-12(9,13)11-8-6-4-2/h3-8H2,1-2H3,(H,9,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-14.5307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.277 g/mol  logS: -2.80016  SlogP: 2.5875  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0383571  Sterimol/B1: 2.39368  Sterimol/B2: 3.23651  Sterimol/B3: 3.781
  Sterimol/B4: 5.98066  Sterimol/L: 17.142 
 
 Surface and Volume Properties
  Accessible surface: 489.522  Positive charged surface: 334.723  Negative charged surface: 154.799  Volume: 218.625
  Hydrophobic surface: 351.291  Hydrophilic surface: 138.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.