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NCID-ZINC04692171

 MMsINC code: MMs02393791
Type: Neutral
Formula: C8H14O7
SMILES:   O1C(C(OC)=O)C(O)C(O)C(O)C1OC
InChI:   InChI=1/C8H14O7/c1-13-7(12)6-4(10)3(9)5(11)8(14-2)15-6/h3-6,8-11H,1-2H3/t3-,4+,5+,6-,8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.193 g/mol  logS: 0.29406  SlogP: -2.3866  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121377  Sterimol/B1: 1.969  Sterimol/B2: 2.63391  Sterimol/B3: 3.57271
  Sterimol/B4: 7.37587  Sterimol/L: 11.8671 
 
 Surface and Volume Properties
  Accessible surface: 407.349  Positive charged surface: 322.376  Negative charged surface: 84.9726  Volume: 189.5
  Hydrophobic surface: 237.003  Hydrophilic surface: 170.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.