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PUBCHEM-ZINC05509258

 MMsINC code: MMs03291242
Type: Neutral
Formula: C9H18O3
SMILES:   O1C(CC)(CC)C(O)C(O)C1C
InChI:   InChI=1/C9H18O3/c1-4-9(5-2)8(11)7(10)6(3)12-9/h6-8,10-11H,4-5H2,1-3H3/t6-,7+,8+/m0/s1

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Potential Energy
Epot(MMFF94)=70.5336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.24 g/mol  logS: -0.86211  SlogP: 0.6857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.312973  Sterimol/B1: 2.41626  Sterimol/B2: 2.68004  Sterimol/B3: 4.43926
  Sterimol/B4: 5.29838  Sterimol/L: 9.97474 
 
 Surface and Volume Properties
  Accessible surface: 372.023  Positive charged surface: 276.217  Negative charged surface: 95.8064  Volume: 182
  Hydrophobic surface: 234.746  Hydrophilic surface: 137.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.