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PUBCHEM-ZINC03631104

 MMsINC code: MMs03027531
Type: Neutral
Formula: C12H23O3PS
SMILES:   S=P(OC1C(C2CC1(CC2)C)(C)C)(OC)OC
InChI:   InChI=1/C12H23O3PS/c1-11(2)9-6-7-12(3,8-9)10(11)15-16(17,13-4)14-5/h9-10H,6-8H2,1-5H3/t9-,10+,12+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.0074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.353 g/mol  logS: -3.2954  SlogP: 3.7351  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186497  Sterimol/B1: 2.17554  Sterimol/B2: 2.81637  Sterimol/B3: 5.69435
  Sterimol/B4: 6.52222  Sterimol/L: 12.4516 
 
 Surface and Volume Properties
  Accessible surface: 471.22  Positive charged surface: 350.043  Negative charged surface: 121.177  Volume: 266.75
  Hydrophobic surface: 376.394  Hydrophilic surface: 94.826
 
 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.