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NCID-ZINC04691909

 MMsINC code: MMs02393548
Type: Neutral
Formula: C14H26O3
SMILES:   O(C(=O)C(C(=O)CCC(CC)C)C)CCCC
InChI:   InChI=1/C14H26O3/c1-5-7-10-17-14(16)12(4)13(15)9-8-11(3)6-2/h11-12H,5-10H2,1-4H3/t11-,12-/m1/s1

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Potential Energy
Epot(MMFF94)=23.3729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.359 g/mol  logS: -3.72796  SlogP: 3.3612  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.027336  Sterimol/B1: 2.56942  Sterimol/B2: 3.37572  Sterimol/B3: 3.55589
  Sterimol/B4: 4.51628  Sterimol/L: 19.2579 
 
 Surface and Volume Properties
  Accessible surface: 552.635  Positive charged surface: 406.465  Negative charged surface: 146.17  Volume: 269.25
  Hydrophobic surface: 417.187  Hydrophilic surface: 135.448
 
 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.