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NCID-ZINC05045597

 MMsINC code: MMs02431199
Type: Neutral
Formula: C7H12O7
SMILES:   O1CC(O)C(O)C(O)C(O)C(O)C1=O
InChI:   InChI=1/C7H12O7/c8-2-1-14-7(13)6(12)5(11)4(10)3(2)9/h2-6,8-12H,1H2/t2-,3-,4+,5+,6+/m1/s1

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Potential Energy
Epot(MMFF94)=126.595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.166 g/mol  logS: 0.86515  SlogP: -3.6523  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.318432  Sterimol/B1: 2.29832  Sterimol/B2: 2.56892  Sterimol/B3: 4.11265
  Sterimol/B4: 5.84347  Sterimol/L: 9.71209 
 
 Surface and Volume Properties
  Accessible surface: 349.207  Positive charged surface: 238.494  Negative charged surface: 110.712  Volume: 165
  Hydrophobic surface: 88.3364  Hydrophilic surface: 260.8706
 
 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.