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NCID-ZINC05600613

 MMsINC code: MMs02479071
Type: Neutral
Formula: C7H12O5
SMILES:   O1C(CO)C(O)C(O)CC1C=O
InChI:   InChI=1/C7H12O5/c8-2-4-1-5(10)7(11)6(3-9)12-4/h2,4-7,9-11H,1,3H2/t4-,5-,6+,7-/m1/s1

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Potential Energy
Epot(MMFF94)=70.2072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.168 g/mol  logS: 0.49128  SlogP: -1.9431  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.255992  Sterimol/B1: 2.5164  Sterimol/B2: 3.75006  Sterimol/B3: 4.25613
  Sterimol/B4: 4.31818  Sterimol/L: 9.60809 
 
 Surface and Volume Properties
  Accessible surface: 336.399  Positive charged surface: 256.036  Negative charged surface: 80.3626  Volume: 153.125
  Hydrophobic surface: 156.795  Hydrophilic surface: 179.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: no related molecules available.