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NCID-ZINC02031528

 MMsINC code: MMs02378481
Type: Neutral
Formula: C7H14O7
SMILES:   OC(C(O)C(O)CO)C(O)C(=O)CO
InChI:   InChI=1/C7H14O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3,5-10,12-14H,1-2H2/t3-,5-,6-,7+/m1/s1

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Potential Energy
Epot(MMFF94)=78.0755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.182 g/mol  logS: 1.29335  SlogP: -4.0163  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.106544  Sterimol/B1: 2.82448  Sterimol/B2: 3.27177  Sterimol/B3: 3.72382
  Sterimol/B4: 4.22261  Sterimol/L: 13.1302 
 
 Surface and Volume Properties
  Accessible surface: 389.615  Positive charged surface: 263.551  Negative charged surface: 126.064  Volume: 176
  Hydrophobic surface: 115.456  Hydrophilic surface: 274.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.