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PUBCHEM-ZINC06020862

 MMsINC code: MMs03496045
Type: Neutral
Formula: C10H18O4
SMILES:   O(CC(O)C)CC#CCOCC(O)C
InChI:   InChI=1/C10H18O4/c1-9(11)7-13-5-3-4-6-14-8-10(2)12/h9-12H,5-8H2,1-2H3/t9-,10-/m0/s1

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Potential Energy
Epot(MMFF94)=40.0278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.25 g/mol  logS: -1.0534  SlogP: -0.215392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469269  Sterimol/B1: 2.41622  Sterimol/B2: 2.43171  Sterimol/B3: 4.16275
  Sterimol/B4: 4.18204  Sterimol/L: 15.3463 
 
 Surface and Volume Properties
  Accessible surface: 492.134  Positive charged surface: 365.182  Negative charged surface: 126.952  Volume: 211.125
  Hydrophobic surface: 286.899  Hydrophilic surface: 205.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.