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NCID-ZINC05600714

 MMsINC code: MMs02479131
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+/m0/s1

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Potential Energy
Epot(MMFF94)=56.4015 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: 0.180762  Sterimol/B1: 2.56144  Sterimol/B2: 3.55791  Sterimol/B3: 3.98629
  Sterimol/B4: 5.13774  Sterimol/L: 9.70164 
 
 Surface and Volume Properties
  Accessible surface: 349.069  Positive charged surface: 261.613  Negative charged surface: 87.4563  Volume: 155.25
  Hydrophobic surface: 151.526  Hydrophilic surface: 197.543
 
 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.