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NCID-ZINC05835617

 MMsINC code: MMs02504566
Type: Neutral
Formula: C18H28O8
SMILES:   O1C(CO)C(O)C(O)C(O)C1OC(CCOCc1ccc(OC)cc1)C
InChI:   InChI=1/C18H28O8/c1-11(7-8-24-10-12-3-5-13(23-2)6-4-12)25-18-17(22)16(21)15(20)14(9-19)26-18/h3-6,11,14-22H,7-10H2,1-2H3/t11-,14-,15+,16+,17+,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.414 g/mol  logS: -1.58513  SlogP: 0.0733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0947747  Sterimol/B1: 2.12998  Sterimol/B2: 3.56409  Sterimol/B3: 5.42334
  Sterimol/B4: 7.96952  Sterimol/L: 19.29 
 
 Surface and Volume Properties
  Accessible surface: 668.968  Positive charged surface: 514.612  Negative charged surface: 154.356  Volume: 350.5
  Hydrophobic surface: 472.76  Hydrophilic surface: 196.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.