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NCID-ZINC05047976

 MMsINC code: MMs02432426
Type: Neutral
Formula: C9H18O7
SMILES:   O(C(=O)C(O)C(O)C(O)C(O)C(O)C)CC
InChI:   InChI=1/C9H18O7/c1-3-16-9(15)8(14)7(13)6(12)5(11)4(2)10/h4-8,10-14H,3H2,1-2H3/t4-,5-,6-,7-,8-/m1/s1

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Potential Energy
Epot(MMFF94)=86.8803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.236 g/mol  logS: 0.35957  SlogP: -2.6261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0546686  Sterimol/B1: 2.23195  Sterimol/B2: 2.84651  Sterimol/B3: 3.31078
  Sterimol/B4: 5.92128  Sterimol/L: 14.6251 
 
 Surface and Volume Properties
  Accessible surface: 447.891  Positive charged surface: 315.559  Negative charged surface: 132.332  Volume: 216.25
  Hydrophobic surface: 217.058  Hydrophilic surface: 230.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.