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NCID-ZINC04410900

 MMsINC code: MMs02385642
Type: Neutral
Formula: C7H10O7
SMILES:   O1C(C(O)C(O)CO)C(=O)C(O)C1=O
InChI:   InChI=1/C7H10O7/c8-1-2(9)3(10)6-4(11)5(12)7(13)14-6/h2-3,5-6,8-10,12H,1H2/t2-,3-,5+,6+/m0/s1

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Potential Energy
Epot(MMFF94)=57.5228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.15 g/mol  logS: 0.33126  SlogP: -3.4441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120379  Sterimol/B1: 2.89165  Sterimol/B2: 3.61056  Sterimol/B3: 3.67411
  Sterimol/B4: 3.98283  Sterimol/L: 12.2165 
 
 Surface and Volume Properties
  Accessible surface: 366.098  Positive charged surface: 218.393  Negative charged surface: 147.705  Volume: 161.25
  Hydrophobic surface: 95.2856  Hydrophilic surface: 270.8124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs02385643
NCID-ZINC04410900