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PUBCHEM-ZINC06228773

 MMsINC code: MMs03623832
Type: Neutral
Formula: C7H12O7
SMILES:   O1C(C(OC)=O)C(O)C(O)C(O)C1O
InChI:   InChI=1/C7H12O7/c1-13-7(12)5-3(9)2(8)4(10)6(11)14-5/h2-6,8-11H,1H3/t2-,3+,4-,5-,6+/m0/s1

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Potential Energy
Epot(MMFF94)=74.3797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.166 g/mol  logS: 0.63924  SlogP: -3.0407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132688  Sterimol/B1: 3.07863  Sterimol/B2: 3.30722  Sterimol/B3: 4.24464
  Sterimol/B4: 4.52416  Sterimol/L: 11.2291 
 
 Surface and Volume Properties
  Accessible surface: 379.409  Positive charged surface: 288.537  Negative charged surface: 90.8717  Volume: 170
  Hydrophobic surface: 168.194  Hydrophilic surface: 211.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.