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NCID-ZINC05851765

 MMsINC code: MMs02508041
Type: Neutral
Formula: C23H31O9P
SMILES:   P(OC(C)C)(O)(=O)c1cc2OCCOCCOc3c(OCCOCCOc2cc1)cccc3
InChI:   InChI=1/C23H31O9P/c1-18(2)32-33(24,25)19-7-8-22-23(17-19)31-16-12-27-10-14-29-21-6-4-3-5-20(21)28-13-9-26-11-15-30-22/h3-8,17-18H,9-16H2,1-2H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.466 g/mol  logS: -4.17446  SlogP: 2.1143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0323146  Sterimol/B1: 2.16707  Sterimol/B2: 5.26074  Sterimol/B3: 5.71716
  Sterimol/B4: 5.94994  Sterimol/L: 22.1574 
 
 Surface and Volume Properties
  Accessible surface: 776.871  Positive charged surface: 554.112  Negative charged surface: 222.759  Volume: 445.875
  Hydrophobic surface: 639.976  Hydrophilic surface: 136.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.