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PUBCHEM-ZINC05157249

 MMsINC code: MMs03213709
Type: Neutral
Formula: C9H16O4
SMILES:   OC1CC(CO)=C(CO)C1CCO
InChI:   InChI=1/C9H16O4/c10-2-1-7-8(5-12)6(4-11)3-9(7)13/h7,9-13H,1-5H2/t7-,9-/m1/s1

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Potential Energy
Epot(MMFF94)=68.6306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.223 g/mol  logS: 0.70561  SlogP: -0.9692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118443  Sterimol/B1: 2.91328  Sterimol/B2: 2.92527  Sterimol/B3: 3.84539
  Sterimol/B4: 5.86986  Sterimol/L: 10.6978 
 
 Surface and Volume Properties
  Accessible surface: 383.264  Positive charged surface: 315.519  Negative charged surface: 67.745  Volume: 181.25
  Hydrophobic surface: 180.533  Hydrophilic surface: 202.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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: no related molecules available.