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NCID-ZINC05664918

 MMsINC code: MMs02485462
Type: Neutral
Formula: C9H16O5
SMILES:   O1C(C2OC(OCC2OC1C)C)CO
InChI:   InChI=1/C9H16O5/c1-5-11-4-8-9(14-5)7(3-10)12-6(2)13-8/h5-10H,3-4H2,1-2H3/t5-,6-,7-,8-,9-/m0/s1

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Potential Energy
Epot(MMFF94)=50.2804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.222 g/mol  logS: -0.67212  SlogP: -0.1299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145094  Sterimol/B1: 2.53923  Sterimol/B2: 3.74881  Sterimol/B3: 3.97126
  Sterimol/B4: 5.9621  Sterimol/L: 11.3871 
 
 Surface and Volume Properties
  Accessible surface: 400.343  Positive charged surface: 301.993  Negative charged surface: 98.3508  Volume: 187.375
  Hydrophobic surface: 257.748  Hydrophilic surface: 142.595
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.