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NCID-ZINC04353283

 MMsINC code: MMs02383677
Type: Neutral
Formula: C8H14O6
SMILES:   O1COCC(O)C1C1OCOCC1O
InChI:   InChI=1/C8H14O6/c9-5-1-11-3-13-7(5)8-6(10)2-12-4-14-8/h5-10H,1-4H2/t5-,6-,7-,8+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.9079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.194 g/mol  logS: 0.5353  SlogP: -1.546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113607  Sterimol/B1: 2.98607  Sterimol/B2: 3.04975  Sterimol/B3: 3.59798
  Sterimol/B4: 4.64994  Sterimol/L: 10.4491 
 
 Surface and Volume Properties
  Accessible surface: 377.46  Positive charged surface: 321.758  Negative charged surface: 55.7021  Volume: 177.25
  Hydrophobic surface: 222.565  Hydrophilic surface: 154.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.