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PUBCHEM-ZINC05838024

 MMsINC code: MMs03409119
Type: Neutral
Formula: C17H21O3PS
SMILES:   S=P(Oc1ccccc1)(Oc1ccccc1)OC(CCC)C
InChI:   InChI=1/C17H21O3PS/c1-3-10-15(2)18-21(22,19-16-11-6-4-7-12-16)20-17-13-8-5-9-14-17/h4-9,11-15H,3,10H2,1-2H3/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=95.6103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.392 g/mol  logS: -5.89479  SlogP: 5.5741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143037  Sterimol/B1: 2.16658  Sterimol/B2: 2.56355  Sterimol/B3: 5.21035
  Sterimol/B4: 6.92137  Sterimol/L: 14.3062 
 
 Surface and Volume Properties
  Accessible surface: 520.2  Positive charged surface: 315.122  Negative charged surface: 205.078  Volume: 320
  Hydrophobic surface: 434.515  Hydrophilic surface: 85.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.