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NCID-ZINC05706673

 MMsINC code: MMs02487404
Type: Neutral
Formula: C16H29O7P
SMILES:   P(OC(C)C)(OC(C)C)(=O)C(=C)C1OC2OC(OC2C1OC)(C)C
InChI:   InChI=1/C16H29O7P/c1-9(2)22-24(17,23-10(3)4)11(5)12-13(18-8)14-15(19-12)21-16(6,7)20-14/h9-10,12-15H,5H2,1-4,6-8H3/t12-,13-,14-,15+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.4039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.375 g/mol  logS: -2.94135  SlogP: 2.3644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181079  Sterimol/B1: 2.35899  Sterimol/B2: 3.37859  Sterimol/B3: 6.56895
  Sterimol/B4: 7.43  Sterimol/L: 14.749 
 
 Surface and Volume Properties
  Accessible surface: 594.042  Positive charged surface: 402.185  Negative charged surface: 191.857  Volume: 348
  Hydrophobic surface: 388.951  Hydrophilic surface: 205.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.