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PUBCHEM-ZINC05513253

 MMsINC code: MMs03293134
Type: Neutral
Formula: C17H32O4
SMILES:   O(C)C1CC(CCC1O)CCC(=O)CC(O)CCCCC
InChI:   InChI=1/C17H32O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h13-14,16-18,20H,3-12H2,1-2H3/t13-,14+,16+,17-/m1/s1

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Potential Energy
Epot(MMFF94)=49.2781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.439 g/mol  logS: -2.53018  SlogP: 2.843  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0252712  Sterimol/B1: 3.18839  Sterimol/B2: 3.35039  Sterimol/B3: 3.96432
  Sterimol/B4: 4.04104  Sterimol/L: 21.7889 
 
 Surface and Volume Properties
  Accessible surface: 621.731  Positive charged surface: 505.831  Negative charged surface: 115.9  Volume: 322.75
  Hydrophobic surface: 491.497  Hydrophilic surface: 130.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.