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PUBCHEM-ZINC05820595

 MMsINC code: MMs03399565
Type: Neutral
Formula: C21H39O6P
SMILES:   P1(OC(OC(=O)CCCCCCCCCC2CC2CCCCCC)CO1)(O)=O
InChI:   InChI=1/C21H39O6P/c1-2-3-4-10-13-18-16-19(18)14-11-8-6-5-7-9-12-15-20(22)26-21-17-25-28(23,24)27-21/h18-19,21H,2-17H2,1H3,(H,23,24)/t18-,19+,21-/m0/s1

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Potential Energy
Epot(MMFF94)=-9.81342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.511 g/mol  logS: -8.30911  SlogP: 5.0501  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0133723  Sterimol/B1: 2.53329  Sterimol/B2: 3.1212  Sterimol/B3: 3.97795
  Sterimol/B4: 8.22822  Sterimol/L: 28.1151 
 
 Surface and Volume Properties
  Accessible surface: 831.8  Positive charged surface: 621.747  Negative charged surface: 210.052  Volume: 422.875
  Hydrophobic surface: 625.76  Hydrophilic surface: 206.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03399566
PUBCHEM-ZINC05820595