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PUBCHEM-ZINC06495199

 MMsINC code: MMs03767802
Type: Neutral
Formula: C10H14O5
SMILES:   O1CC(C)C(O)C(O)C\C=C\2/OC/2C1=O
InChI:   InChI=1/C10H14O5/c1-5-4-14-10(13)9-7(15-9)3-2-6(11)8(5)12/h3,5-6,8-9,11-12H,2,4H2,1H3/b7-3+/t5-,6-,8+,9-/m0/s1

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Potential Energy
Epot(MMFF94)=92.5683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.217 g/mol  logS: -0.769  SlogP: -0.4261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.290216  Sterimol/B1: 2.80217  Sterimol/B2: 3.3345  Sterimol/B3: 4.23696
  Sterimol/B4: 5.30651  Sterimol/L: 9.80657 
 
 Surface and Volume Properties
  Accessible surface: 371.735  Positive charged surface: 261.954  Negative charged surface: 109.781  Volume: 192.625
  Hydrophobic surface: 216.307  Hydrophilic surface: 155.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.