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NCID-ZINC05440162

 MMsINC code: MMs02463165
Type: Neutral
Formula: C7H15O3PS
SMILES:   S=P1(OC(CO1)C)OC(CC)C
InChI:   InChI=1/C7H15O3PS/c1-4-6(2)9-11(12)8-5-7(3)10-11/h6-7H,4-5H2,1-3H3/t6-,7-,11+/m0/s1

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Potential Energy
Epot(MMFF94)=23.0028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.234 g/mol  logS: -2.45146  SlogP: 2.4613  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0933685  Sterimol/B1: 2.16898  Sterimol/B2: 3.15166  Sterimol/B3: 3.93558
  Sterimol/B4: 5.98699  Sterimol/L: 12.0254 
 
 Surface and Volume Properties
  Accessible surface: 400.601  Positive charged surface: 258.98  Negative charged surface: 141.621  Volume: 190
  Hydrophobic surface: 261.035  Hydrophilic surface: 139.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.