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AURORAFEINCHEMIE-ZINC03956751

 MMsINC code: MMs00458494
Type: Neutral
Formula: C6H10O4
SMILES:   O1C(C2OC2C1OC)CO
InChI:   InChI=1/C6H10O4/c1-8-6-5-4(10-5)3(2-7)9-6/h3-7H,2H2,1H3/t3-,4+,5+,6+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.8308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.142 g/mol  logS: 0.00567  SlogP: -0.8826  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.125835  Sterimol/B1: 2.52332  Sterimol/B2: 2.6224  Sterimol/B3: 3.14551
  Sterimol/B4: 5.2297  Sterimol/L: 9.4247 
 
 Surface and Volume Properties
  Accessible surface: 327.522  Positive charged surface: 244.927  Negative charged surface: 82.5948  Volume: 133.375
  Hydrophobic surface: 230.835  Hydrophilic surface: 96.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.