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PUBCHEM-ZINC04096706

 MMsINC code: MMs03090042
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/h3-5,7-15,17-20H,1-2H2/t3-,4-,5+,7-,8-,9-,10-,11+,12+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.281 g/mol  logS: 1.00883  SlogP: -5.189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0952112  Sterimol/B1: 2.55677  Sterimol/B2: 2.91334  Sterimol/B3: 3.89434
  Sterimol/B4: 7.51359  Sterimol/L: 12.4687 
 
 Surface and Volume Properties
  Accessible surface: 519.598  Positive charged surface: 393.461  Negative charged surface: 126.137  Volume: 274
  Hydrophobic surface: 192.274  Hydrophilic surface: 327.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 11  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.