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PUBCHEM-ZINC02021342

 MMsINC code: MMs02856613
Type: Neutral
Formula: C14H23O2PS
SMILES:   S=P(C(O)CCC)(C(O)CCC)c1ccccc1
InChI:   InChI=1/C14H23O2PS/c1-3-8-13(15)17(18,14(16)9-4-2)12-10-6-5-7-11-12/h5-7,10-11,13-16H,3-4,8-9H2,1-2H3/t13-,14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.4097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.376 g/mol  logS: -3.62418  SlogP: 3.0284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115277  Sterimol/B1: 3.79629  Sterimol/B2: 4.47159  Sterimol/B3: 5.00062
  Sterimol/B4: 6.77157  Sterimol/L: 13.4764 
 
 Surface and Volume Properties
  Accessible surface: 525.637  Positive charged surface: 327.138  Negative charged surface: 198.499  Volume: 287.75
  Hydrophobic surface: 387.602  Hydrophilic surface: 138.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.