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PUBCHEM-ZINC06032300

 MMsINC code: MMs03505011
Type: Neutral
Formula: C9H12O5
SMILES:   O1C2CCC1(C)C(C(O)=O)C2C(O)=O
InChI:   InChI=1/C9H12O5/c1-9-3-2-4(14-9)5(7(10)11)6(9)8(12)13/h4-6H,2-3H2,1H3,(H,10,11)(H,12,13)/t4-,5+,6-,9+/m1/s1

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Potential Energy
Epot(MMFF94)=68.2858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.19 g/mol  logS: -0.26625  SlogP: 0.3393  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.339661  Sterimol/B1: 3.43025  Sterimol/B2: 3.5219  Sterimol/B3: 3.5653
  Sterimol/B4: 5.28662  Sterimol/L: 9.75877 
 
 Surface and Volume Properties
  Accessible surface: 352.754  Positive charged surface: 235.061  Negative charged surface: 117.693  Volume: 169.875
  Hydrophobic surface: 172.712  Hydrophilic surface: 180.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03505012
PUBCHEM-ZINC06032300