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PUBCHEM-ZINC06031102

MMsINC code: MMs03503629

Type: Neutral
Formula: C16H28O7
SMILES:   O1C(C(O)=O)C(O)C(O)C(O)C1OC1CC(CCC1C(C)C)C
InChI:   InChI=1/C16H28O7/c1-7(2)9-5-4-8(3)6-10(9)22-16-13(19)11(17)12(18)14(23-16)15(20)21/h7-14,16-19H,4-6H2,1-3H3,(H,20,21)/t8-,9+,10-,11+,12+,13+,14-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=92.9839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.393 g/mol  logS: -2.51218  SlogP: 0.356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111103  Sterimol/B1: 2.04873  Sterimol/B2: 3.23502  Sterimol/B3: 3.65633
  Sterimol/B4: 8.91258  Sterimol/L: 12.7046 
 
 Surface and Volume Properties
  Accessible surface: 551.786  Positive charged surface: 394.846  Negative charged surface: 156.94  Volume: 311.875
  Hydrophobic surface: 293.437  Hydrophilic surface: 258.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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


MMs03503630
PUBCHEM-ZINC06031102