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PUBCHEM-ZINC02835879

 MMsINC code: MMs02934023
Type: Neutral
Formula: C13H22O4
SMILES:   O(C(=O)C(C(=O)C)CCC(=O)CC(C)C)CC
InChI:   InChI=1/C13H22O4/c1-5-17-13(16)12(10(4)14)7-6-11(15)8-9(2)3/h9,12H,5-8H2,1-4H3/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=23.2148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.315 g/mol  logS: -2.07572  SlogP: 2.1501  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0466856  Sterimol/B1: 2.95381  Sterimol/B2: 3.01269  Sterimol/B3: 3.6852
  Sterimol/B4: 5.53144  Sterimol/L: 16.9889 
 
 Surface and Volume Properties
  Accessible surface: 516.357  Positive charged surface: 359.988  Negative charged surface: 156.369  Volume: 253.125
  Hydrophobic surface: 374.344  Hydrophilic surface: 142.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.