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NCID-ZINC01724032

 MMsINC code: MMs02348093
Type: Neutral
Formula: C12H22O5
SMILES:   O(C(C(OCCCCCC)=O)C)C(=O)C(O)C
InChI:   InChI=1/C12H22O5/c1-4-5-6-7-8-16-12(15)10(3)17-11(14)9(2)13/h9-10,13H,4-8H2,1-3H3/t9-,10+/m0/s1

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Potential Energy
Epot(MMFF94)=34.8413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.303 g/mol  logS: -2.9334  SlogP: 1.4224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312927  Sterimol/B1: 3.2145  Sterimol/B2: 3.40727  Sterimol/B3: 3.48255
  Sterimol/B4: 3.92273  Sterimol/L: 18.8469 
 
 Surface and Volume Properties
  Accessible surface: 546.861  Positive charged surface: 393.961  Negative charged surface: 152.9  Volume: 250.625
  Hydrophobic surface: 363.614  Hydrophilic surface: 183.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.