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NCID-ZINC04691918

 MMsINC code: MMs02393553
Type: Neutral
Formula: C14H28O3
SMILES:   O(C(=O)C(C(O)CCC(CC)C)C)CCCC
InChI:   InChI=1/C14H28O3/c1-5-7-10-17-14(16)12(4)13(15)9-8-11(3)6-2/h11-13,15H,5-10H2,1-4H3/t11-,12+,13-/m0/s1

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Potential Energy
Epot(MMFF94)=28.3236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.375 g/mol  logS: -3.51392  SlogP: 3.153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0413302  Sterimol/B1: 3.00876  Sterimol/B2: 3.33483  Sterimol/B3: 3.67892
  Sterimol/B4: 4.04836  Sterimol/L: 19.5744 
 
 Surface and Volume Properties
  Accessible surface: 549.311  Positive charged surface: 410.788  Negative charged surface: 138.523  Volume: 273.125
  Hydrophobic surface: 408.605  Hydrophilic surface: 140.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.