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PUBCHEM-ZINC05820486

 MMsINC code: MMs03399466
Type: Ionized
Formula: C21H38O6P-
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)/p-1/t18-,19+,21+/m1/s1

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Potential Energy
Epot(MMFF94)=-8.63471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.503 g/mol  logS: -8.38063  SlogP: 4.4181  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0124079  Sterimol/B1: 2.49397  Sterimol/B2: 2.90951  Sterimol/B3: 4.21771
  Sterimol/B4: 7.53397  Sterimol/L: 28.6747 
 
 Surface and Volume Properties
  Accessible surface: 842.633  Positive charged surface: 613.407  Negative charged surface: 229.226  Volume: 423.75
  Hydrophobic surface: 642.065  Hydrophilic surface: 200.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  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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MMs03399465
PUBCHEM-ZINC05820486