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NCID-ZINC01602012

 MMsINC code: MMs02254892
Type: Neutral
Formula: C8H10O5
SMILES:   O=C1CC(C(O)=O)C(CC1)C(O)=O
InChI:   InChI=1/C8H10O5/c9-4-1-2-5(7(10)11)6(3-4)8(12)13/h5-6H,1-3H2,(H,10,11)(H,12,13)/t5-,6+/m1/s1

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Potential Energy
Epot(MMFF94)=9.26975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.163 g/mol  logS: 0.45902  SlogP: 0.141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.323554  Sterimol/B1: 2.45824  Sterimol/B2: 2.54886  Sterimol/B3: 4.11738
  Sterimol/B4: 5.51915  Sterimol/L: 9.92303 
 
 Surface and Volume Properties
  Accessible surface: 335.285  Positive charged surface: 212.238  Negative charged surface: 123.047  Volume: 156.75
  Hydrophobic surface: 144.647  Hydrophilic surface: 190.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02254893
NCID-ZINC01602012