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NCID-ZINC04897215

 MMsINC code: MMs02414244
Type: Neutral
Formula: C14H26O3
SMILES:   O1CCCC1CCC(OC(=O)CCCCC)C
InChI:   InChI=1/C14H26O3/c1-3-4-5-8-14(15)17-12(2)9-10-13-7-6-11-16-13/h12-13H,3-11H2,1-2H3/t12-,13+/m0/s1

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Potential Energy
Epot(MMFF94)=20.8034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.359 g/mol  logS: -3.17927  SlogP: 3.4576  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0381912  Sterimol/B1: 2.9646  Sterimol/B2: 3.03458  Sterimol/B3: 3.17861
  Sterimol/B4: 6.83522  Sterimol/L: 17.5242 
 
 Surface and Volume Properties
  Accessible surface: 548.819  Positive charged surface: 433.643  Negative charged surface: 115.176  Volume: 266.375
  Hydrophobic surface: 470.725  Hydrophilic surface: 78.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.