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PUBCHEM-ZINC05820486

 MMsINC code: MMs03399465
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+/m1/s1

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Potential Energy
Epot(MMFF94)=-9.9417 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: 0.0143973  Sterimol/B1: 2.52542  Sterimol/B2: 3.59353  Sterimol/B3: 3.89322
  Sterimol/B4: 8.37025  Sterimol/L: 27.9739 
 
 Surface and Volume Properties
  Accessible surface: 836.855  Positive charged surface: 619.332  Negative charged surface: 217.523  Volume: 427.25
  Hydrophobic surface: 627.784  Hydrophilic surface: 209.071
 
 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


MMs03399466
PUBCHEM-ZINC05820486