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NCID-ZINC04578500

 MMsINC code: MMs02391616
Type: Neutral
Formula: C7H12O7
SMILES:   O(C(=O)C(=O)C(O)C(O)C(O)CO)C
InChI:   InChI=1/C7H12O7/c1-14-7(13)6(12)5(11)4(10)3(9)2-8/h3-5,8-11H,2H2,1H3/t3-,4-,5+/m1/s1

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Potential Energy
Epot(MMFF94)=65.9551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.166 g/mol  logS: 0.4801  SlogP: -3.1965  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0992275  Sterimol/B1: 2.48409  Sterimol/B2: 3.01166  Sterimol/B3: 3.75948
  Sterimol/B4: 4.96893  Sterimol/L: 13.3059 
 
 Surface and Volume Properties
  Accessible surface: 391.668  Positive charged surface: 268.499  Negative charged surface: 123.169  Volume: 173.75
  Hydrophobic surface: 159.925  Hydrophilic surface: 231.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.