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NCID-ZINC05663160

 MMsINC code: MMs02484110
Type: Neutral
Formula: C16H32O12P2
SMILES:   P(OCC)(OCC)(=O)C1OC(C2OC(P(OCC)(OCC)=O)OCC2O)C(O)CO1
InChI:   InChI=1/C16H32O12P2/c1-5-23-29(19,24-6-2)15-21-9-11(17)13(27-15)14-12(18)10-22-16(28-14)30(20,25-7-3)26-8-4/h11-18H,5-10H2,1-4H3/t11-,12-,13-,14+,15+,16+/m1/s1

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Potential Energy
Epot(MMFF94)=145.808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.368 g/mol  logS: -0.2772  SlogP: -0.502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102568  Sterimol/B1: 1.969  Sterimol/B2: 3.44584  Sterimol/B3: 6.86444
  Sterimol/B4: 8.05773  Sterimol/L: 19.6047 
 
 Surface and Volume Properties
  Accessible surface: 777.493  Positive charged surface: 568.653  Negative charged surface: 208.841  Volume: 408
  Hydrophobic surface: 502.76  Hydrophilic surface: 274.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 12  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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: no related molecules available.