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PUBCHEM-ZINC03212748

 MMsINC code: MMs03008084
Type: Neutral
Formula: C12H24O4
SMILES:   O(C(=O)CCCCCCCCC(O)CO)C
InChI:   InChI=1/C12H24O4/c1-16-12(15)9-7-5-3-2-4-6-8-11(14)10-13/h11,13-14H,2-10H2,1H3/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=23.5346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.32 g/mol  logS: -2.14174  SlogP: 1.6334  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0221647  Sterimol/B1: 2.67881  Sterimol/B2: 2.72014  Sterimol/B3: 3.00927
  Sterimol/B4: 3.45836  Sterimol/L: 20.5202 
 
 Surface and Volume Properties
  Accessible surface: 534.277  Positive charged surface: 436.468  Negative charged surface: 97.8093  Volume: 248.5
  Hydrophobic surface: 394.932  Hydrophilic surface: 139.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.