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NCID-ZINC05082659

 MMsINC code: MMs02438140
Type: Neutral
Formula: C6H10O5
SMILES:   OC(C(O)C(=O)C=O)C(O)C
InChI:   InChI=1/C6H10O5/c1-3(8)5(10)6(11)4(9)2-7/h2-3,5-6,8,10-11H,1H3/t3-,5+,6-/m1/s1

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Potential Energy
Epot(MMFF94)=48.1329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.141 g/mol  logS: 0.32597  SlogP: -2.143  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.168516  Sterimol/B1: 2.48021  Sterimol/B2: 3.02905  Sterimol/B3: 3.93223
  Sterimol/B4: 4.13271  Sterimol/L: 10.7518 
 
 Surface and Volume Properties
  Accessible surface: 322.236  Positive charged surface: 189.242  Negative charged surface: 132.994  Volume: 141
  Hydrophobic surface: 101.457  Hydrophilic surface: 220.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.