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NCID-ZINC04428969

 MMsINC code: MMs02387140
Type: Neutral
Formula: C12H20O11
SMILES:   O1C(CO)C(O)C(O)C(O)C1OC1C(O)C(O)C(OC1CO)=O
InChI:   InChI=1/C12H20O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-10,12-19H,1-2H2/t3-,4-,5+,6-,7-,8+,9-,10+,12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.94 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.281 g/mol  logS: 0.95538  SlogP: -5.189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.248518  Sterimol/B1: 2.54494  Sterimol/B2: 3.45455  Sterimol/B3: 4.89364
  Sterimol/B4: 6.10054  Sterimol/L: 11.8226 
 
 Surface and Volume Properties
  Accessible surface: 481.364  Positive charged surface: 371.946  Negative charged surface: 109.418  Volume: 272.625
  Hydrophobic surface: 182.616  Hydrophilic surface: 298.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 10  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.