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ALFAAESAR-ZINC04521899

 MMsINC code: MMs00024885
Type: Neutral
Formula: C9H20O4
SMILES:   O(C(COCC(O)C)C)CC(O)C
InChI:   InChI=1/C9H20O4/c1-7(10)4-12-6-9(3)13-5-8(2)11/h7-11H,4-6H2,1-3H3/t7-,8+,9+/m0/s1

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Potential Energy
Epot(MMFF94)=50.7867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.255 g/mol  logS: -0.45237  SlogP: 0.1697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167468  Sterimol/B1: 2.21877  Sterimol/B2: 3.6719  Sterimol/B3: 4.7001
  Sterimol/B4: 4.86969  Sterimol/L: 12.0217 
 
 Surface and Volume Properties
  Accessible surface: 443.497  Positive charged surface: 349.924  Negative charged surface: 93.5737  Volume: 207.25
  Hydrophobic surface: 289.507  Hydrophilic surface: 153.99
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.