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NCID-ZINC03869346

 MMsINC code: MMs02381162
Type: Neutral
Formula: C6H10O7
SMILES:   OC(C(O)C(=O)CO)C(O)C(O)=O
InChI:   InChI=1/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-5,7,9-11H,1H2,(H,12,13)/t3-,4-,5+/m1/s1

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Potential Energy
Epot(MMFF94)=54.3162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.139 g/mol  logS: 0.89243  SlogP: -3.2849  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.175522  Sterimol/B1: 2.49733  Sterimol/B2: 3.27701  Sterimol/B3: 3.60055
  Sterimol/B4: 4.71125  Sterimol/L: 10.9139 
 
 Surface and Volume Properties
  Accessible surface: 352.018  Positive charged surface: 211.225  Negative charged surface: 140.793  Volume: 155
  Hydrophobic surface: 72.48  Hydrophilic surface: 279.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  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


MMs02381163
NCID-ZINC03869346